1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H15NO4 — CID 54964606

IUPAC1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CC(C(=O)O)CC2=O)cc1C
InChIInChI=1S/C13H15NO4/c1-8-5-10(3-4-11(8)18-2)14-7-9(13(16)17)6-12(14)15/h3-5,9H,6-7H2,1-2H3,(H,16,17)
InChIKeyJDEWMZQRVCMRFF-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.44
Rot. Bonds3

About 1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 54964606) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID54964606
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CC(C(=O)O)CC2=O)cc1C
InChIInChI=1S/C13H15NO4/c1-8-5-10(3-4-11(8)18-2)14-7-9(13(16)17)6-12(14)15/h3-5,9H,6-7H2,1-2H3,(H,16,17)
InChIKeyJDEWMZQRVCMRFF-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

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Related Compounds

(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94075961
1-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
(3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95125142
1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50959403
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
CID 168507729
1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50874085
1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 54964622

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 54964606) is 1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(N2CC(C(=O)O)CC2=O)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JDEWMZQRVCMRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-5-10(3-4-11(8)18-2)14-7-9(13(16)17)6-12(14)15/h3-5,9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(4-methoxy-3-methylphenyl)-5-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)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54964606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).