2-(4-acetyl-5-methyl-2-oxopyrrolidin-3-yl)acetic acid

• ChemBase ID: 199554
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: C1(=O)C(C(C(N1)C)C(=O)C)CC(=O)O
• Canonical SMILES: OC(=O)CC1C(=O)NC(C1C(=O)C)C
• InChI: InChI=1S/C9H13NO4/c1-4-8(5(2)11)6(3-7(12)13)9(14)10-4/h4,6,8H,3H2,1-2H3,(H,10,14)(H,12,13)
• InChIKey: GUTJZCBOELWYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-5-methyl-2-oxopyrrolidin-3-yl)acetic acid
• IUPAC Traditional name: (4-acetyl-5-methyl-2-oxopyrrolidin-3-yl)acetic acid

Database IDs

• PubChem SID: 164255464
• PubChem CID: 4270058

CALCULATED PROPERTIES

• Acid pKa: 4.221028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0862494
• LogD (pH = 7.4): -3.8064833
• Log P: -0.7874436
• Molar Refractivity: 47.1546 cm^3
• Polarizability: 18.510714 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds