1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 312193
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1(C(C(C(=O)NC)CC1)(C)C)(C(=O)O)C
• Canonical SMILES: CNC(=O)C1CCC(C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C11H19NO3/c1-10(2)7(8(13)12-4)5-6-11(10,3)9(14)15/h7H,5-6H2,1-4H3,(H,12,13)(H,14,15)
• InChIKey: OLOKREPGYJVILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylic acid
• Synonyms: 1,2,2-trimethyl-3-[(methylamino)carbonyl]cyclopentanecarboxylic acid

Database IDs

• CAS Number: 108879-65-8
• MDL Number: MFCD06308277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27895364
• LogD (pH = 7.4): -1.4970746
• Log P: 1.2281463
• Molar Refractivity: 55.7284 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 66.4 Å^2