CAS RN: 1412254-17-1
(R)-3-Methyl-pyrrolidine-1,3-dicarboxylic acid 1-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.20260131 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1412254-17-1
- Purity/Analytical Methods: >99.0%
1412254-17-1 / (3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
Basic Information
CAS
1412254-17-1
Multi CAS
No
Molecular Formula
C14H17NO4
Molecular Weight
263.290000
Exact Mass
263.115758
SMILES
C[C@]1(CCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H17NO4/c1-14(12(16)17)7-8-15(10-14)13(18)19-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)/t14-/m1/s1
InChIKey
PVHTZUOXJDYNBQ-CQSZACIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.56
TPSA
66.84
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly 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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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