4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid

C14H17NO3 — CID 59752145

IUPAC4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid
SMILESCC1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-10-2-7-13(16)15(10)9-8-11-3-5-12(6-4-11)14(17)18/h3-6,10H,2,7-9H2,1H3,(H,17,18)
InChIKeyUHXSLLCUXHZBAS-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.94
Rot. Bonds4

About 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid

4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid (PubChem CID 59752145) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid
PubChem CID59752145
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid
SMILESCC1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-10-2-7-13(16)15(10)9-8-11-3-5-12(6-4-11)14(17)18/h3-6,10H,2,7-9H2,1H3,(H,17,18)
InChIKeyUHXSLLCUXHZBAS-UHFFFAOYSA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91445641
4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 162202770
4-[2-[2-(3-hydroxy-4-methyl-4-phenylpentyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10024489
4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 142840942
(5R)-1-[2-(4-acetylphenyl)ethyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 163926040
4-[2-[(2R)-2-[(3R)-3-hydroxynonyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250449
4-[2-[2-(3-methylocta-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91128751
4-[2-[2-[(1Z,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 88709641

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid (CID 59752145) is 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid is CC1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid?
The InChIKey is UHXSLLCUXHZBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-2-7-13(16)15(10)9-8-11-3-5-12(6-4-11)14(17)18/h3-6,10H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid?
4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid is sourced from PubChem (CID 59752145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).