CAS RN: 2061996-90-3
(S)-tert-Butyl 2-(3-bromophenyl)pyrrolidine-1-carboxylate
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.20250428 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2061996-90-3
- Purity/Analytical Methods: >99.0%
2061996-90-3 / tert-butyl (2S)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
Basic Information
CAS
2061996-90-3
Multi CAS
No
Molecular Formula
C15H20BrNO2
Molecular Weight
326.230000
Exact Mass
325.067740
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=CC(=CC=C2)Br
InChI
InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1
InChIKey
JNCUUJFKWXBYTB-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
79.06
TPSA
29.54
LogP / Solubility
WLOGP
4.52
MLOGP
3.99
XLogP3
3.8
Consensus LogP
4.1
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
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)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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