2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid

C13H12N2O3 — CID 19697197

IUPAC2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
SMILESN#Cc1ccc(N2CCC(CC(=O)O)C2=O)cc1
InChIInChI=1S/C13H12N2O3/c14-8-9-1-3-11(4-2-9)15-6-5-10(13(15)18)7-12(16)17/h1-4,10H,5-7H2,(H,16,17)
InChIKeyRYJHOPWTZAFUQQ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.39
Rot. Bonds3

About 2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid

2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 19697197) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID19697197
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
SMILESN#Cc1ccc(N2CCC(CC(=O)O)C2=O)cc1
InChIInChI=1S/C13H12N2O3/c14-8-9-1-3-11(4-2-9)15-6-5-10(13(15)18)7-12(16)17/h1-4,10H,5-7H2,(H,16,17)
InChIKeyRYJHOPWTZAFUQQ-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid (CID 19697197) is 2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid is N#Cc1ccc(N2CCC(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is RYJHOPWTZAFUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-8-9-1-3-11(4-2-9)15-6-5-10(13(15)18)7-12(16)17/h1-4,10H,5-7H2,(H,16,17).
What are the key properties of 2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid?
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 244.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 19697197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).