2-(4-acetyl-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)acetic acid

• ChemBase ID: 79352
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: N1C(=C(C(C1=O)CC(=O)O)C(=O)C)C
• Canonical SMILES: OC(=O)CC1C(=O)NC(=C1C(=O)C)C
• InChI: InChI=1S/C9H11NO4/c1-4-8(5(2)11)6(3-7(12)13)9(14)10-4/h6H,3H2,1-2H3,(H,10,14)(H,12,13)
• InChIKey: OQNGSPJQFGPEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)acetic acid
• IUPAC Traditional name: (4-acetyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetic acid
• Synonyms: 2-(4-Acetyl-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)acetic acid

Database IDs

• CAS Number: 33492-33-0
• MDL Number: MFCD00173860
• PubChem SID: 162044115
• PubChem CID: 2774996

CALCULATED PROPERTIES

• Acid pKa: 4.1581874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4216363
• LogD (pH = 7.4): -4.1251645
• Log P: -1.0632983
• Molar Refractivity: 48.5613 cm^3
• Polarizability: 18.258345 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true