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

• ChemBase ID: 190243
• Molecular Formular: C16H27NO2
• Molecular Mass: 265.39108
• Monoisotopic Mass: 265.20417911
• SMILES: C1([C@H]([C@H]1CNC1=CC(=O)CCC1)CC(O)(C)C)(C)C
• Canonical SMILES: CC(C[C@H]1[C@H](C1(C)C)CNC1=CC(=O)CCC1)(O)C
• InChI: InChI=1S/C16H27NO2/c1-15(2,19)9-13-14(16(13,3)4)10-17-11-6-5-7-12(18)8-11/h8,13-14,17,19H,5-7,9-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: JBAHDVUOMQNLIX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246153
• PubChem CID: 6545187

CALCULATED PROPERTIES

• Acid pKa: 18.572535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4497788
• LogD (pH = 7.4): 1.80723
• Log P: 1.8143672
• Molar Refractivity: 78.9201 cm^3
• Polarizability: 30.325832 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds