4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

C12H13NO3 — CID 4962200

IUPAC4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C12H13NO3/c14-11-2-1-7-13(11)8-9-3-5-10(6-4-9)12(15)16/h3-6H,1-2,7-8H2,(H,15,16)
InChIKeyMXSDEKJNUFFBSR-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.51
Rot. Bonds3

About 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 4962200) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
PubChem CID4962200
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C12H13NO3/c14-11-2-1-7-13(11)8-9-3-5-10(6-4-9)12(15)16/h3-6H,1-2,7-8H2,(H,15,16)
InChIKeyMXSDEKJNUFFBSR-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid (CID 4962200) is 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is MXSDEKJNUFFBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-2-1-7-13(11)8-9-3-5-10(6-4-9)12(15)16/h3-6H,1-2,7-8H2,(H,15,16).
What are the key properties of 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 4962200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).