2-[3-(cyclopentylcarbamoyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid

• ChemBase ID: 62414
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1(c(=O)n(CC(=O)O)ccc1)C(=O)NC1CCCC1
• Canonical SMILES: OC(=O)Cn1cccc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C13H16N2O4/c16-11(17)8-15-7-3-6-10(13(15)19)12(18)14-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8H2,(H,14,18)(H,16,17)
• InChIKey: SQQFZJMUYYDOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyclopentylcarbamoyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid
• IUPAC Traditional name: [3-(cyclopentylcarbamoyl)-2-oxopyridin-1-yl]acetic acid
• Synonyms: (3-Cyclopentylcarbamoyl-2-oxo-2H-pyridin-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD21605973
• PubChem SID: 162028153
• PubChem CID: 66510150

CALCULATED PROPERTIES

• Acid pKa: 3.6535861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7673798
• LogD (pH = 7.4): -3.2467437
• Log P: 0.07719968
• Molar Refractivity: 68.233 cm^3
• Polarizability: 25.752014 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false