3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

C12H13NO3 — CID 7130763

IUPAC3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C12H13NO3/c14-11-5-2-6-13(11)8-9-3-1-4-10(7-9)12(15)16/h1,3-4,7H,2,5-6,8H2,(H,15,16)
InChIKeyFBSKZMIDVIXNCN-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.51
Rot. Bonds3

About 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 7130763) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
PubChem CID7130763
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C12H13NO3/c14-11-5-2-6-13(11)8-9-3-1-4-10(7-9)12(15)16/h1,3-4,7H,2,5-6,8H2,(H,15,16)
InChIKeyFBSKZMIDVIXNCN-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 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid (CID 7130763) is 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC2=O)c1.
What is the InChIKey of 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is FBSKZMIDVIXNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-5-2-6-13(11)8-9-3-1-4-10(7-9)12(15)16/h1,3-4,7H,2,5-6,8H2,(H,15,16).
What are the key properties of 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid?
3-[(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 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 7130763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).