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CAS 158654-83-2 (S)-3-(Toluene-4-sulfonyloxy)-pyrrolidine-1-carboxylic acid benzyl ester molecular structure lightbox
CAS RN: 158654-83-2

(S)-3-(Toluene-4-sulfonyloxy)-pyrrolidine-1-carboxylic acid benzyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250419 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS158654-83-2
  • Purity/Analytical Methods: >99.0%
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158654-83-2 / benzyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

Standard CAS: 158654-83-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158654-83-2
Multi CAS
No
Molecular Formula
C19H21NO5S
Molecular Weight
375.400000
Exact Mass
375.114044
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CCN(C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C19H21NO5S/c1-15-7-9-18(10-8-15)26(22,23)25-17-11-12-20(13-17)19(21)24-14-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKey
SMCDOKNEALHLNF-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
96.05
TPSA
72.91

LogP / Solubility

WLOGP
3.11
MLOGP
2.76
XLogP3
3.2
Consensus LogP
3.02
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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