(1S,2Z,5R)-2-{1-[(1-hydroxybutan-2-yl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 194435
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(CO)CC)/C)(C)C
• Canonical SMILES: CCC(N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)CO
• InChI: InChI=1S/C14H23NO2/c1-5-9(7-16)15-8(2)12-11(17)6-10-13(12)14(10,3)4/h9-10,13,15-16H,5-7H2,1-4H3/b12-8+/t9?,10-,13-/m1/s1
• InChIKey: DTEXUFBRQZUASL-YNWGHMKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-{1-[(1-hydroxybutan-2-yl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-{1-[(1-hydroxybutan-2-yl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164250345
• PubChem CID: 16398321

CALCULATED PROPERTIES

• Acid pKa: 15.109327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1901453
• LogD (pH = 7.4): 1.2729008
• Log P: 1.2740649
• Molar Refractivity: 69.206 cm^3
• Polarizability: 26.642754 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds