1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

C13H15NO4 — CID 54964622

IUPAC1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CCC(C(=O)O)C2=O)cc1C
InChIInChI=1S/C13H15NO4/c1-8-7-9(3-4-11(8)18-2)14-6-5-10(12(14)15)13(16)17/h3-4,7,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyYVXUBALDBWLWJF-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.44
Rot. Bonds3

About 1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 54964622) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID54964622
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CCC(C(=O)O)C2=O)cc1C
InChIInChI=1S/C13H15NO4/c1-8-7-9(3-4-11(8)18-2)14-6-5-10(12(14)15)13(16)17/h3-4,7,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyYVXUBALDBWLWJF-UHFFFAOYSA-N
XLogP1.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367417
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
1-naphthalen-2-yl-2-oxopyrrolidine-3-carboxylic acid
CID 42853495
1-(3-chloro-4-methoxyphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82482397
(3R)-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 40649107
4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229691
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367415
(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 124690681
(3R)-2-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid
CID 42257007
2-(4-methoxy-3-methylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944558

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 54964622) is 1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid is COc1ccc(N2CCC(C(=O)O)C2=O)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YVXUBALDBWLWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-7-9(3-4-11(8)18-2)14-6-5-10(12(14)15)13(16)17/h3-4,7,10H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54964622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).