3-({[(1R,3S)-2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methyl}amino)cyclohex-2-en-1-one

• ChemBase ID: 190253
• Molecular Formular: C16H27NO
• Molecular Mass: 249.39168
• Monoisotopic Mass: 249.20926449
• SMILES: C1([C@H]([C@H]1CNC1=CC(=O)CCC1)CC(C)C)(C)C
• Canonical SMILES: CC(C[C@H]1[C@H](C1(C)C)CNC1=CC(=O)CCC1)C
• InChI: InChI=1S/C16H27NO/c1-11(2)8-14-15(16(14,3)4)10-17-12-6-5-7-13(18)9-12/h9,11,14-15,17H,5-8,10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: CMDXZZQSSAUTIA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1R,3S)-2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methyl}amino)cyclohex-2-en-1-one
• IUPAC Traditional name: 3-({[(1R,3S)-2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methyl}amino)cyclohex-2-en-1-one

Database IDs

• PubChem SID: 164246163
• PubChem CID: 16397474

CALCULATED PROPERTIES

• Acid pKa: 19.003107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9208553
• LogD (pH = 7.4): 3.2783437
• Log P: 3.285482
• Molar Refractivity: 77.084 cm^3
• Polarizability: 29.718273 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds