1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid

C13H15NO4 — CID 140843821

IUPAC1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2C(=O)C(C(=O)O)CC2C)cc1
InChIInChI=1S/C13H15NO4/c1-8-7-11(13(16)17)12(15)14(8)9-3-5-10(18-2)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,16,17)
InChIKeyNMKDLVWYSVWJKL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.52
Rot. Bonds3

About 1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid

1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 140843821) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid
PubChem CID140843821
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2C(=O)C(C(=O)O)CC2C)cc1
InChIInChI=1S/C13H15NO4/c1-8-7-11(13(16)17)12(15)14(8)9-3-5-10(18-2)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,16,17)
InChIKeyNMKDLVWYSVWJKL-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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

1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3244527
1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
CID 25224323
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 99864999
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
CID 54072038
3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one
CID 175088593
(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one
CID 10059704
1-(4-methoxyphenyl)-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320483
3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010286
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443
(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 177457722

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid (CID 140843821) is 1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid is COc1ccc(N2C(=O)C(C(=O)O)CC2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NMKDLVWYSVWJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-7-11(13(16)17)12(15)14(8)9-3-5-10(18-2)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid?
1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 140843821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).