CAS RN: 1318129-92-8
L-Proline,4-hydroxy-1-(phenylmethyl)-,methyl ester,(4S)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250928 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1318129-92-8
- Purity/Analytical Methods: >99.0%
1318129-92-8 / methyl (2S,4S)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate
Basic Information
CAS
1318129-92-8
Multi CAS
No
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
SMILES
COC(=O)[C@@H]1C[C@@H](CN1CC2=CC=CC=C2)O
InChI
InChI=1S/C13H17NO3/c1-17-13(16)12-7-11(15)9-14(12)8-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3/t11-,12-/m0/s1
InChIKey
JYJKFDHLEYMLDX-RYUDHWBXSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.28
TPSA
49.77
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
1.2
Consensus LogP
0.9
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)
-3.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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