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CAS 1279038-33-3 (2S,4S)-Methyl 4-(((benzyloxy)carbonyl)aMino)pyrrolidine-2-carboxylate dihydrochloride molecular structure lightbox
CAS RN: 1279038-33-3

(2S,4S)-Methyl 4-(((benzyloxy)carbonyl)aMino)pyrrolidine-2-carboxylate dihydrochloride

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  • Product code: starshine_CAS1279038-33-3
  • Purity/Analytical Methods: >99.0%
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1279038-33-3 / methyl (2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylate;dihydrochloride

Standard CAS: 1279038-33-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1279038-33-3
Multi CAS
No
Molecular Formula
C14H20Cl2N2O4
Molecular Weight
351.200000
Exact Mass
350.080013
SMILES
COC(=O)[C@@H]1C[C@@H](CN1)NC(=O)OCC2=CC=CC=C2.Cl.Cl
InChI
InChI=1S/C14H18N2O4.2ClH/c1-19-13(17)12-7-11(8-15-12)16-14(18)20-9-10-5-3-2-4-6-10;;/h2-6,11-12,15H,7-9H2,1H3,(H,16,18);2*1H/t11-,12-;;/m0../s1
InChIKey
HQUSUWARFWJKPL-AQEKLAMFSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.47
TPSA
76.66

LogP / Solubility

WLOGP
1.66
MLOGP
1.48
XLogP3
1.66
Consensus LogP
1.6
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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