CAS RN: 1217611-00-1
(2R,4S)-4-CBZ-aMino Pyrrolidine-2-carboxylic acid
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1217611-00-1
- Purity/Analytical Methods: >99.0%
1217611-00-1 / (2R,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
Basic Information
CAS
1217611-00-1
Multi CAS
No
Molecular Formula
C13H16N2O4
Molecular Weight
264.280000
Exact Mass
264.111007
SMILES
C1[C@@H](CN[C@H]1C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H16N2O4/c16-12(17)11-6-10(7-14-11)15-13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,18)(H,16,17)/t10-,11+/m0/s1
InChIKey
VCZIKOUKWSDDIU-WDEREUQCSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
67.59
TPSA
87.66
LogP / Solubility
WLOGP
0.73
MLOGP
0.65
XLogP3
-1.4
Consensus LogP
-0.01
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82
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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