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CAS 169452-10-2 (S)-tert-Butyl 1-(4-chlorobenzyl)pyrrolidin-3-ylcarbamate molecular structure lightbox
CAS RN: 169452-10-2

(S)-tert-Butyl 1-(4-chlorobenzyl)pyrrolidin-3-ylcarbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260510 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS169452-10-2
  • Purity/Analytical Methods: >99.0%
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169452-10-2 / tert-butyl N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate

Standard CAS: 169452-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169452-10-2
Multi CAS
No
Molecular Formula
C16H23ClN2O2
Molecular Weight
310.820000
Exact Mass
310.144806
SMILES
CC(C)(C)OC(=O)N[C@H]1CCN(C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)18-14-8-9-19(11-14)10-12-4-6-13(17)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKey
KIVCWXSGPCIKQE-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.5
TPSA
41.57

LogP / Solubility

WLOGP
3.44
MLOGP
3.04
XLogP3
3.3
Consensus LogP
3.26
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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