(2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 252775
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: N1(C(=O)CCC1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C13H13NO3/c15-12-2-1-9-14(12)11-6-3-10(4-7-11)5-8-13(16)17/h3-8H,1-2,9H2,(H,16,17)/b8-5+
• InChIKey: SMWOSZUZMNXRKC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD08691130
• PubChem SID: 164308685
• PubChem CID: 10513684

CALCULATED PROPERTIES

• Acid pKa: 3.885289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1550121
• LogD (pH = 7.4): -1.7562637
• Log P: 1.4648657
• Molar Refractivity: 63.9341 cm^3
• Polarizability: 24.03674 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%