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CAS 1279200-14-4 (2R,4S)-benzyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1279200-14-4

(2R,4S)-benzyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate

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  • Product code: starshine_CAS1279200-14-4
  • Purity/Analytical Methods: >99.0%
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1279200-14-4 / benzyl (2R,4S)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate

Standard CAS: 1279200-14-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1279200-14-4
Multi CAS
No
Molecular Formula
C13H18N2O3
Molecular Weight
250.290000
Exact Mass
250.131742
SMILES
C1[C@@H](CN([C@H]1CO)C(=O)OCC2=CC=CC=C2)N
InChI
InChI=1S/C13H18N2O3/c14-11-6-12(8-16)15(7-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9,14H2/t11-,12+/m0/s1
InChIKey
JOOCDHCBMLBIIN-NWDGAFQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.8
TPSA
75.79

LogP / Solubility

WLOGP
0.72
MLOGP
0.64
XLogP3
0.3
Consensus LogP
0.55
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-3.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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