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

• ChemBase ID: 14192
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C1(C(C(CC1)(C(=O)O)C)(C)C)C(=O)Nc1c(cccc1)O
• Canonical SMILES: O=C(C1CCC(C1(C)C)(C)C(=O)O)Nc1ccccc1O
• InChI: InChI=1S/C16H21NO4/c1-15(2)10(8-9-16(15,3)14(20)21)13(19)17-11-6-4-5-7-12(11)18/h4-7,10,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)
• InChIKey: UAGPWYKSZXTIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
• Synonyms: 3-(2-Hydroxy-phenylcarbamoyl)-1,2,2-trimethyl-cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD01624177
• PubChem SID: 160977499
• PubChem CID: 2879000

CALCULATED PROPERTIES

• Acid pKa: 4.1456466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5716804
• LogD (pH = 7.4): -0.14495587
• Log P: 2.9421494
• Molar Refractivity: 79.2677 cm^3
• Polarizability: 30.353947 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false