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CAS RN: 1353998-17-0
(R)-3-(2-Chloro-acetylaMino)-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.20250817 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1353998-17-0
- Purity/Analytical Methods: >99.0%
1353998-17-0 / tert-butyl (3R)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylate
Basic Information
CAS
1353998-17-0
Multi CAS
No
Molecular Formula
C11H19ClN2O3
Molecular Weight
262.730000
Exact Mass
262.108420
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)NC(=O)CCl
InChI
InChI=1S/C11H19ClN2O3/c1-11(2,3)17-10(16)14-5-4-8(7-14)13-9(15)6-12/h8H,4-7H2,1-3H3,(H,13,15)/t8-/m1/s1
InChIKey
YNQPVKUFUAKAJC-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.07
TPSA
58.64
LogP / Solubility
WLOGP
1.35
MLOGP
1.2
XLogP3
1.2
Consensus LogP
1.25
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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