CAS RN: 1289585-33-6
(R)-3-(4-Chloro-phenylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260519 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1289585-33-6
- Purity/Analytical Methods: >99.0%
1289585-33-6 / tert-butyl (3R)-3-(4-chlorophenyl)sulfanylpyrrolidine-1-carboxylate
Basic Information
CAS
1289585-33-6
Multi CAS
No
Molecular Formula
C15H20ClNO2S
Molecular Weight
313.800000
Exact Mass
313.090328
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H20ClNO2S/c1-15(2,3)19-14(18)17-9-8-13(10-17)20-12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
InChIKey
MEYYYYJAZMMAHH-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
83.52
TPSA
29.54
LogP / Solubility
WLOGP
4.44
MLOGP
3.92
XLogP3
4.1
Consensus LogP
4.15
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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