CAS RN: 1049981-76-1
(2S,4R)-4-(2-Cyanobenzyl)pyrrolidine-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: LINS891377
1049981-76-1 / (2S,4R)-4-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
1049981-76-1
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
SMILES
C1[C@H](CN[C@@H]1C(=O)O)CC2=CC=CC=C2C#N
InChI
InChI=1S/C13H14N2O2/c14-7-11-4-2-1-3-10(11)5-9-6-12(13(16)17)15-8-9/h1-4,9,12,15H,5-6,8H2,(H,16,17)/t9-,12+/m1/s1
InChIKey
LMXYNNZXNRORJH-SKDRFNHKSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.39
TPSA
73.12
LogP / Solubility
WLOGP
1.16
MLOGP
1.03
XLogP3
-0.8
Consensus LogP
0.46
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
(2S,4R)-Dibenzyl 4-hydroxypyrrolidine-1,2-dicarboxylate
- CAS RN: 13500-53-3
- Product Code: SSC-042867
-
(2S,4R)-1-tert-Butyl 2-methyl 4-((methylsulfonyl)oxy)pyrrolidine-1,2-dicarboxylate
- CAS RN: 84520-67-2
- Product Code: SSC-192023
-
(2S,4R)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-4-((tert-butoxycarbonyl)amino)pyrrolidine-2-carboxylic acid
- CAS RN: 273222-06-3
- Product Code: SSC-126358
-
(2S,4S)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid
- CAS RN: 203866-19-7
- Product Code: SSC-095953
-
(2S,4S)-1-(tert-Butoxycarbonyl)-4-((tert-butoxycarbonyl)amino)pyrrolidine-2-carboxylic acid
- CAS RN: 254881-69-1
- Product Code: SSC-121459
