3-[(3-chloro-2-methylphenyl)carbamoyl]-2-(oxolan-2-yl)propanoic acid

• ChemBase ID: 14137
• Molecular Formular: C15H18ClNO4
• Molecular Mass: 311.76072
• Monoisotopic Mass: 311.09243574
• SMILES: C(C1CCCO1)(CC(=O)Nc1c(c(ccc1)Cl)C)C(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC(C1CCCO1)C(=O)O
• InChI: InChI=1S/C15H18ClNO4/c1-9-11(16)4-2-5-12(9)17-14(18)8-10(15(19)20)13-6-3-7-21-13/h2,4-5,10,13H,3,6-8H2,1H3,(H,17,18)(H,19,20)
• InChIKey: WDSXTGDPLLZJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chloro-2-methylphenyl)carbamoyl]-2-(oxolan-2-yl)propanoic acid
• IUPAC Traditional name: 3-[(3-chloro-2-methylphenyl)carbamoyl]-2-(oxolan-2-yl)propanoic acid
• Synonyms: N-(3-Chloro-2-methyl-phenyl)-2-(tetrahydro-furan-2-yl)-succinamic acid

Database IDs

• MDL Number: MFCD01859432
• PubChem SID: 160977444
• PubChem CID: 646506

CALCULATED PROPERTIES

• Acid pKa: 4.133101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1419998
• LogD (pH = 7.4): -0.5536488
• Log P: 2.5241911
• Molar Refractivity: 79.9719 cm^3
• Polarizability: 30.449207 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false