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

C14H17NO3 — CID 10106013

IUPAC2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESCCC1CC(=O)N(Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C14H17NO3/c1-2-10-7-13(16)15(8-10)9-11-5-3-4-6-12(11)14(17)18/h3-6,10H,2,7-9H2,1H3,(H,17,18)
InChIKeyYPLWXGUDOYRBHW-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.14
Rot. Bonds4

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

2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 10106013) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
PubChem CID10106013
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESCCC1CC(=O)N(Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C14H17NO3/c1-2-10-7-13(16)15(8-10)9-11-5-3-4-6-12(11)14(17)18/h3-6,10H,2,7-9H2,1H3,(H,17,18)
InChIKeyYPLWXGUDOYRBHW-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511863
4-(aminomethyl)-1-[(2-ethylphenyl)methyl]pyrrolidin-2-one
CID 64695007
[1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676615
2-[(2-oxoimidazolidin-1-yl)methyl]benzoic acid
CID 83822306
2-[[4-[(2-hydroxy-5-methylbenzoyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzoic acid
CID 166031153
4-amino-1-[(2-ethylphenyl)methyl]pyrrolidin-2-one
CID 64693717
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517
2-ethylbenzoic acid;tungsten
CID 23518478
4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
CID 107351990
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773
[5-oxo-1-[(2-phenoxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673791
1-[(2-methylphenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837741

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid (CID 10106013) is 2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid is CCC1CC(=O)N(Cc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is YPLWXGUDOYRBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-10-7-13(16)15(8-10)9-11-5-3-4-6-12(11)14(17)18/h3-6,10H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid?
2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 10106013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).