(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid

C13H14N2O2 — CID 2762037

IUPAC(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cccc(C[C@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C13H14N2O2/c14-7-10-3-1-2-9(4-10)5-11-6-12(13(16)17)15-8-11/h1-4,11-12,15H,5-6,8H2,(H,16,17)/t11-,12+/m1/s1
InChIKeyMVEGCQJPRBWNLO-NEPJUHHUSA-N
MW230.27 g/mol
LogP1.16
Rot. Bonds3

About (2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 2762037) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID2762037
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cccc(C[C@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C13H14N2O2/c14-7-10-3-1-2-9(4-10)5-11-6-12(13(16)17)15-8-11/h1-4,11-12,15H,5-6,8H2,(H,16,17)/t11-,12+/m1/s1
InChIKeyMVEGCQJPRBWNLO-NEPJUHHUSA-N
XLogP1.16
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 175552088
4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398259
(2S)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 70546491
4-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398246
(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165163506
(2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762040
4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398207
(2S,4S)-4-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 118704946
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea
CID 154450797
2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54875201
methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate
CID 142058475

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 2762037) is (2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid is N#Cc1cccc(C[C@H]2CN[C@H](C(=O)O)C2)c1.
What is the InChIKey of (2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MVEGCQJPRBWNLO-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-7-10-3-1-2-9(4-10)5-11-6-12(13(16)17)15-8-11/h1-4,11-12,15H,5-6,8H2,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2762037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).