1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C13H12N2O3 — CID 19957318

IUPAC1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(CN2C(=O)CCC2C(=O)O)cc1
InChIInChI=1S/C13H12N2O3/c14-7-9-1-3-10(4-2-9)8-15-11(13(17)18)5-6-12(15)16/h1-4,11H,5-6,8H2,(H,17,18)
InChIKeyGAHUPZWGZJUTMW-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.13
Rot. Bonds3

About 1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 19957318) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID19957318
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(CN2C(=O)CCC2C(=O)O)cc1
InChIInChI=1S/C13H12N2O3/c14-7-9-1-3-10(4-2-9)8-15-11(13(17)18)5-6-12(15)16/h1-4,11H,5-6,8H2,(H,17,18)
InChIKeyGAHUPZWGZJUTMW-UHFFFAOYSA-N
XLogP1.13
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 22875200
(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 10560862
1-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-2-carboxylic acid
CID 67094985
N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3042469
N-(5-cyano-2-pyridinyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 71987288
4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile
CID 174857731
1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354763
5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114076043
(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10823634
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
(2R)-1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 59309467
1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002576

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 19957318) is 1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is N#Cc1ccc(CN2C(=O)CCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is GAHUPZWGZJUTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-7-9-1-3-10(4-2-9)8-15-11(13(17)18)5-6-12(15)16/h1-4,11H,5-6,8H2,(H,17,18).
What are the key properties of 1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19957318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).