CAS RN: 1289585-46-1
(S)-3-(4-Chloro-benzenesulfonyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250418 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1289585-46-1
- Purity/Analytical Methods: >99.0%
1289585-46-1 / tert-butyl (3S)-3-(4-chlorophenyl)sulfonylpyrrolidine-1-carboxylate
Basic Information
CAS
1289585-46-1
Multi CAS
No
Molecular Formula
C15H20ClNO4S
Molecular Weight
345.800000
Exact Mass
345.080157
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H20ClNO4S/c1-15(2,3)21-14(18)17-9-8-13(10-17)22(19,20)12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKey
ZTSQNBNXHODESU-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
84.85
TPSA
63.68
LogP / Solubility
WLOGP
3.12
MLOGP
2.77
XLogP3
2.9
Consensus LogP
2.93
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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)
-2.61
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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