3-carbamoyl-1,2,2-trimethylcyclopentane-1-carboxylic acid

• ChemBase ID: 307692
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1(C(C(C(=O)N)CC1)(C)C)(C(=O)O)C
• Canonical SMILES: NC(=O)C1CCC(C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C10H17NO3/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H2,11,12)(H,13,14)
• InChIKey: NPCHNZVQOCCEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-carbamoyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
• Synonyms: 3-(aminocarbonyl)-1,2,2-trimethylcyclopentanecarboxylic acid

Database IDs

• CAS Number: 330944-28-0
• MDL Number: MFCD01624174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0020054255
• LogD (pH = 7.4): -1.774138
• Log P: 1.0044702
• Molar Refractivity: 50.8317 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 80.39 Å^2