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

• ChemBase ID: 123967
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C1(C(N(C(=O)C1)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)C1C(CC(=O)N1C)C(=O)O
• InChI: InChI=1S/C13H15NO4/c1-14-11(15)7-10(13(16)17)12(14)8-4-3-5-9(6-8)18-2/h3-6,10,12H,7H2,1-2H3,(H,16,17)
• InChIKey: OMBSJXKIDSUKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 2-(3-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 162218320
• PubChem CID: 23345214

CALCULATED PROPERTIES

• Acid pKa: 4.0642667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79859924
• LogD (pH = 7.4): -2.471769
• Log P: 0.64928764
• Molar Refractivity: 63.9865 cm^3
• Polarizability: 24.931746 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-8205

Isomers (5:1)