2-{3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl}acetic acid

• ChemBase ID: 14233
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: N1(C(=O)C(CC1=O)Cc1ccc(cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CC(C1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H15NO4/c1-9-2-4-10(5-3-9)6-11-7-12(16)15(14(11)19)8-13(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)
• InChIKey: PVQBMRARXZDVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl}acetic acid
• IUPAC Traditional name: {3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl}acetic acid
• Synonyms: [3-(4-Methyl-benzyl)-2,5-dioxo-pyrrolidin-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD02049955
• PubChem SID: 160977540
• PubChem CID: 2909646

CALCULATED PROPERTIES

• Acid pKa: 3.768495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.389661
• LogD (pH = 7.4): -1.9335998
• Log P: 1.3429681
• Molar Refractivity: 67.5744 cm^3
• Polarizability: 26.097122 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false