CAS RN: 2703746-17-0
(3S,4S)-Benzyl 3-amino-4-methylpyrrolidine-1-carboxylate hydrochloride
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2703746-17-0
- Purity/Analytical Methods: >99.0%
2703746-17-0 / benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;hydrochloride
Basic Information
CAS
2703746-17-0
Multi CAS
No
Molecular Formula
C13H19ClN2O2
Molecular Weight
270.750000
Exact Mass
270.113506
SMILES
C[C@H]1CN(C[C@H]1N)C(=O)OCC2=CC=CC=C2.Cl
InChI
InChI=1S/C13H18N2O2.ClH/c1-10-7-15(8-12(10)14)13(16)17-9-11-5-3-2-4-6-11;/h2-6,10,12H,7-9,14H2,1H3;1H/t10-,12+;/m0./s1
InChIKey
XIVVOEPXDFGLFB-XOZOLZJESA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.59
TPSA
55.56
LogP / Solubility
WLOGP
2.02
MLOGP
1.79
XLogP3
2.02
Consensus LogP
1.94
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.93
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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