2-(2,5-dioxopyrrolidin-1-yl)propanoic acid

• ChemBase ID: 254991
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: N1(C(=O)CCC1=O)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1C(=O)CCC1=O)C
• InChI: InChI=1S/C7H9NO4/c1-4(7(11)12)8-5(9)2-3-6(8)10/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: DCESWPKOLYIMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
• Synonyms: 2-(2,5-dioxopyrrolidin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD00481983
• PubChem SID: 164310901
• PubChem CID: 2770225

CALCULATED PROPERTIES

• Acid pKa: 3.5209646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6945584
• LogD (pH = 7.4): -4.092066
• Log P: -0.723048
• Molar Refractivity: 37.7566 cm^3
• Polarizability: 14.890508 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.384

Product Information

• Purity: 95%