CAS RN: 118507-50-9
(2-OXO-PYRROLIDIN-3-YL)-CARBAMIC ACID BENZYL 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.20260101 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS118507-50-9
- Purity/Analytical Methods: >99.0%
118507-50-9 / benzyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate
(S)-Benzyl (2-oxopyrrolidin-3-yl)carbamate | (S)-(-)-3-Cbz-aminopyrrolidin-2-one | Benzyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate
Basic Information
CAS
118507-50-9
Multi CAS
Yes
Molecular Formula
C12H14N2O3
Molecular Weight
234.250000
Exact Mass
234.100442
SMILES
C1CNC(=O)[C@H]1NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C12H14N2O3/c15-11-10(6-7-13-11)14-12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)(H,14,16)/t10-/m0/s1
InChIKey
DAMJCWMGELCIMI-JTQLQIEISA-N
Synonyms
(S)-Benzyl (2-oxopyrrolidin-3-yl)carbamate
(S)-(-)-3-Cbz-aminopyrrolidin-2-one
Benzyl N-[(3S)-2-oxopyrrolidin-3-yl]carbamate
(S)-BENZYL 2-OXOPYRROLIDIN-3-YLCARBAMATE
MFCD08273940
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.18
TPSA
67.43
LogP / Solubility
WLOGP
0.8
MLOGP
0.71
XLogP3
0.9
Consensus LogP
0.8
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58
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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