3-[(4-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

• ChemBase ID: 10999
• Molecular Formular: C16H20FNO3
• Molecular Mass: 293.3333032
• Monoisotopic Mass: 293.14272173
• SMILES: c1c(ccc(c1)NC(=O)C1C(C(CC1)(C)C(=O)O)(C)C)F
• Canonical SMILES: O=C(C1CCC(C1(C)C)(C)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H20FNO3/c1-15(2)12(8-9-16(15,3)14(20)21)13(19)18-11-6-4-10(17)5-7-11/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: MSEIWOOIEJSTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
• Synonyms: 3-(4-Fluorophenylcarbamoyl)-1,2,2-trimethyl-cyclopentanecarboxylic acid

Database IDs

• CAS Number: 304666-33-9
• MDL Number: MFCD00554930
• PubChem SID: 160974306
• PubChem CID: 3109098

CALCULATED PROPERTIES

• Acid pKa: 4.1227655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9963821
• LogD (pH = 7.4): 0.30392635
• Log P: 3.3884168
• Molar Refractivity: 77.5032 cm^3
• Polarizability: 29.433155 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false