![CAS 267230-41-1 1,3-Pyrrolidinedicarboxylic acid, 4-[[(1R)-1-phenylethyl]aMino]-, 1-(1,1-diMethylethyl) 3-ethyl ester, hydrochloride (1:1), (3R,4S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/267230-41-1.gif)
CAS RN: 267230-41-1
1,3-Pyrrolidinedicarboxylic acid, 4-[[(1R)-1-phenylethyl]aMino]-, 1-(1,1-diMethylethyl) 3-ethyl ester, hydrochloride (1:1), (3R,4S)-
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.20250408 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS267230-41-1
- Purity/Analytical Methods: >99.0%
267230-41-1 / 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[[(1R)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate;hydrochloride
Basic Information
CAS
267230-41-1
Multi CAS
No
Molecular Formula
C20H31ClN2O4
Molecular Weight
398.900000
Exact Mass
398.197235
SMILES
CCOC(=O)[C@@H]1CN(C[C@H]1N[C@H](C)C2=CC=CC=C2)C(=O)OC(C)(C)C.Cl
InChI
InChI=1S/C20H30N2O4.ClH/c1-6-25-18(23)16-12-22(19(24)26-20(3,4)5)13-17(16)21-14(2)15-10-8-7-9-11-15;/h7-11,14,16-17,21H,6,12-13H2,1-5H3;1H/t14-,16-,17-;/m1./s1
InChIKey
PQKHNYWYVHDTJN-XJEXWWMKSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
106.96
TPSA
67.87
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
3.56
Consensus LogP
3.42
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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