CAS RN: 489446-77-7
(2R,4S)-1-Benzyl 2-methyl 4-aminopyrrolidine-1,2-dicarboxylate hydrochloride
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: LINR900946
489446-77-7 / 1-O-benzyl 2-O-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
Basic Information
CAS
489446-77-7
Multi CAS
Yes
Molecular Formula
C14H19CLN2O4
Molecular Weight
314.760000
Exact Mass
314.103335
InChI
InChI=1S/C14H18N2O4.ClH/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10;/h2-6,11-12H,7-9,15H2,1H3;1H/t11-,12+;/m0./s1
InChIKey
VLLRSJJKBDFSMT-ZVWHLABXSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.98
TPSA
81.86
LogP / Solubility
WLOGP
1.32
MLOGP
1.18
XLogP3
1.32
Consensus LogP
1.27
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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