3-(diethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

• ChemBase ID: 11646
• Molecular Formular: C14H25NO3
• Molecular Mass: 255.3532
• Monoisotopic Mass: 255.18344367
• SMILES: C1C(C(C(C1)(C)C(=O)O)(C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCC(C1(C)C)(C)C(=O)O)CC
• InChI: InChI=1S/C14H25NO3/c1-6-15(7-2)11(16)10-8-9-14(5,12(17)18)13(10,3)4/h10H,6-9H2,1-5H3,(H,17,18)
• InChIKey: FRNYPAJLMPCHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-(diethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
• Synonyms: 3-Diethylcarbamoyl-1,2,2-trimethyl-cyclopentanecarboxylic acid

Database IDs

• CAS Number: 73889-60-8
• MDL Number: MFCD01735336
• PubChem SID: 160974953
• PubChem CID: 652114

CALCULATED PROPERTIES

• Acid pKa: 4.7497635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3448286
• LogD (pH = 7.4): -0.4319413
• Log P: 2.1654384
• Molar Refractivity: 70.1223 cm^3
• Polarizability: 27.520952 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false