CAS RN: 216311-60-3
3-Pyrrolidinecarboxylic acid, methyl ester, (3S)- (9CI)
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.20251110 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS216311-60-3
- Purity/Analytical Methods: >99.0%
216311-60-3 / methyl (3S)-pyrrolidine-3-carboxylate
Basic Information
CAS
216311-60-3
Multi CAS
No
Molecular Formula
C6H11NO2
Molecular Weight
129.160000
Exact Mass
129.078979
SMILES
COC(=O)[C@H]1CCNC1
InChI
InChI=1S/C6H11NO2/c1-9-6(8)5-2-3-7-4-5/h5,7H,2-4H2,1H3/t5-/m0/s1
InChIKey
VVWWZOKQKXPVIV-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
32.99
TPSA
38.33
LogP / Solubility
WLOGP
-0.23
MLOGP
-0.21
XLogP3
-0.2
Consensus LogP
-0.21
Log S (ESOL)
-0.43
Class (ESOL)
Very soluble
Log S (Ali)
-0.45
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.43
Class (SILICOS-IT)
Very 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)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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