(3E)-4-({[(1R,3S)-3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]methyl}amino)pent-3-en-2-one

• ChemBase ID: 190017
• Molecular Formular: C15H27NO2
• Molecular Mass: 253.38038
• Monoisotopic Mass: 253.20417911
• SMILES: C1([C@H]([C@H]1CN/C(=C/C(=O)C)/C)CC(O)(C)C)(C)C
• Canonical SMILES: C/C(=C\C(=O)C)/NC[C@@H]1[C@@H](C1(C)C)CC(O)(C)C
• InChI: InChI=1S/C15H27NO2/c1-10(7-11(2)17)16-9-13-12(15(13,5)6)8-14(3,4)18/h7,12-13,16,18H,8-9H2,1-6H3/b10-7+/t12-,13+/m0/s1
• InChIKey: PLDPITSWSSSZRY-APIKWLIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-({[(1R,3S)-3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]methyl}amino)pent-3-en-2-one
• IUPAC Traditional name: (3E)-4-({[(1R,3S)-3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]methyl}amino)pent-3-en-2-one

Database IDs

• PubChem SID: 164245927
• PubChem CID: 16397411

CALCULATED PROPERTIES

• Acid pKa: 18.572535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.120645
• LogD (pH = 7.4): 1.4920471
• Log P: 1.4996035
• Molar Refractivity: 76.1724 cm^3
• Polarizability: 29.213274 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds