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

• ChemBase ID: 192985
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCO)/C)(C)C
• Canonical SMILES: OCCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C12H19NO2/c1-7(13-4-5-14)10-9(15)6-8-11(10)12(8,2)3/h8,11,13-14H,4-6H2,1-3H3/b10-7+/t8-,11-/m1/s1
• InChIKey: ZSTPVIUEUNSTRT-IAFAVEBVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248895
• PubChem CID: 16397971

CALCULATED PROPERTIES

• Acid pKa: 15.588912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28442618
• LogD (pH = 7.4): 0.33429316
• Log P: 0.33496746
• Molar Refractivity: 60.2632 cm^3
• Polarizability: 22.962763 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds