[ CAS No. 87691-27-8 ] {[proInfo.proName]}

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2D 3D

Structure of 87691-27-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 87691-27-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 87691-27-8 ]

SDS Specification

Alternatived Products of [ 87691-27-8 ]

Product Details of [ 87691-27-8 ]

CAS No. :	87691-27-8	MDL No. :	MFCD02094406
Formula :	C₁₀H₁₇NO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BENKAPCDIOILGV-BQBZGAKWSA-N
M.W :	231.25	Pubchem ID :	688614
Synonyms :		Chemical Name :	(2S,4S)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Calculated chemistry of [ 87691-27-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.53
TPSA :	87.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.64
Consensus Log Po/w :	0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	15.7 mg/ml ; 0.068 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	5.31 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.43
Solubility :	621.0 mg/ml ; 2.69 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Safety of [ 87691-27-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 87691-27-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 87691-27-8 ]

[ 87691-27-8 ] Synthesis Path-Downstream 1~3

1
[ 87691-27-8 ]
[ 121148-00-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 251 - 259

2
[ 87691-27-8 ]
[ 74-88-4 ]
[ 215918-38-0 ]

Yield	Reaction Conditions	Operation in experiment
550 mg		To an ice cooled mixture of Sodium hydride (228 mg, 5.71 mmol)(prewashed with hexanes) and DMF (10 mL) was added (2S,4S)-l-(tert- butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (600 mg, 2.59 mmol) as a solid in one portion. The formed slurry was stirred at this temperature for 30 min before addition of iodomethane (0.485 mL, 7.78 mmol) dropwise. The final reaction mixture was stirred at rt overweekend. Poured into water (100 mL), extracted with EtOAc (20 mL, X2). The combined organic layer was washed with water and brine, dried over MgS04, filtered, evaporated in vacuo. The residue was purified by FCC (0% to 50% EtOAc-Hexanes) to afford Cap W-19 Step A (550 mg) as a colorless oil. NMR (500MHz, CD3OD) δ 4.38 (td, J=8.6, 3.2 Hz, 1H), 3.99 (dt, J=5.1, 2.4 Hz, 1H), 3.81 - 3.68 (m, 3H), 3.64 - 3.53 (m, 1H), 3.50 - 3.40 (m, 1H), 2.45 - 2.21 (m, 2H), 1.55 - 1.40 (m, 9H)

Reference： [1]Patent: WO2015/5901,2015,A1 .Location in patent: Page/Page column 607

3
[ 87691-27-8 ]
[ 401564-36-1 ]

Reference： [1]Patent: CN106349237,2017,A

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Isomers

Technical Information

? Acyl Group Substitution ? Appel Reaction ? Arndt-Eistert Homologation ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chugaev Reaction ? Complex Metal Hydride Reductions ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Preparation of Alcohols ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alcohols ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions with Organometallic Reagents ? Ritter Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 87691-27-8 ]

Amino Acid Derivatives

[ 1218998-83-4 ]

rel-(2R,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Similarity: 1.00

[ 13726-69-7 ]

Boc-Hyp-OH

Similarity: 1.00

[ 147266-92-0 ]

(2R,4S)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Similarity: 1.00

[ 102195-79-9 ]

(2S,4S)-1-tert-Butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

Similarity: 0.95

[ ]

Similarity: 0.95

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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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[ CAS No. 87691-27-8 ] {[proInfo.proName]}

Quality Control of [ 87691-27-8 ]

Related Doc. of [ 87691-27-8 ]

Product Details of [ 87691-27-8 ]

Calculated chemistry of [ 87691-27-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 87691-27-8 ]

Application In Synthesis of [ 87691-27-8 ]

[ 87691-27-8 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 87691-27-8 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 87691-27-8 ]