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CAS 109431-87-0 (R)-1-(tert-Butoxycarbonyl)-3-pyrrolidinol molecular structure lightbox
CAS RN: 109431-87-0

(R)-1-(tert-Butoxycarbonyl)-3-pyrrolidinol

  • Product code: SSC-010760
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g, 500g, 1000g
  • Available purity: ≥98%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 109431-87-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 5 In Stock Beijing Inquiry
5g ≥98% 5 In Stock Shanghai Inquiry
10g ≥98% 5 In Stock Shenzhen Inquiry
25g ≥98% 4 In Stock Shenzhen Inquiry
100g ≥98% 1 In Stock Beijing Inquiry
500g ≥98% 0 Out of Stock Hong Kong Inquiry
1000g ≥98% 0 Out of Stock Beijing Inquiry

109431-87-0 / tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate | 1-PYRROLIDINECARBOXYLIC ACID, 3-HYDROXY-, 1,1-DIMETHYLETHYL ESTER, (3S)- | DTXSID00357541

Standard CAS: 109431-87-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109431-87-0
Multi CAS
Yes
Molecular Formula
C9H17NO3
Molecular Weight
187.240000
Exact Mass
187.120843
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)O
InChI
InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m1/s1
InChIKey
APCBTRDHCDOPNY-SSDOTTSWSA-N
Synonyms
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate 1-PYRROLIDINECARBOXYLIC ACID, 3-HYDROXY-, 1,1-DIMETHYLETHYL ESTER, (3S)- DTXSID00357541 RefChem:891864 DTXCID00308598

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.43
TPSA
49.77

LogP / Solubility

WLOGP
0.99
MLOGP
0.87
XLogP3
0.6
Consensus LogP
0.82
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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