2-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid

• ChemBase ID: 226067
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)Cc2c(C(=O)O)cccc2)C(C(=O)N)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)N)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C14H16N2O4/c15-13(18)11-6-3-7-16(11)12(17)8-9-4-1-2-5-10(9)14(19)20/h1-2,4-5,11H,3,6-8H2,(H2,15,18)(H,19,20)
• InChIKey: GNNXTEKEKHRWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
• IUPAC Traditional name: 2-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid

Database IDs

• PubChem SID: 164281977
• PubChem CID: 71692047

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.8516226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4545743
• LogD (pH = 7.4): -3.0401316
• Log P: 0.19778098
• Molar Refractivity: 71.4305 cm^3
• Polarizability: 27.297594 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds