N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-3-fluorobenzamide

• ChemBase ID: 190495
• Molecular Formular: C17H18FNO2
• Molecular Mass: 287.3287232
• Monoisotopic Mass: 287.13215704
• SMILES: [C@@H]12C([C@@H]1CC(=C2C(=O)C)NC(=O)c1cc(F)ccc1)(C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)NC1=C(C(=O)C)[C@H]2[C@@H](C1)C2(C)C
• InChI: InChI=1S/C17H18FNO2/c1-9(20)14-13(8-12-15(14)17(12,2)3)19-16(21)10-5-4-6-11(18)7-10/h4-7,12,15H,8H2,1-3H3,(H,19,21)/t12-,15-/m1/s1
• InChIKey: WNJWZXLISSVLJF-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-3-fluorobenzamide
• IUPAC Traditional name: N-[(1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-3-fluorobenzamide

Database IDs

• PubChem SID: 164246405
• PubChem CID: 905106

CALCULATED PROPERTIES

• Acid pKa: 12.905534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2301986
• LogD (pH = 7.4): 2.2301974
• Log P: 2.2301986
• Molar Refractivity: 79.4241 cm^3
• Polarizability: 29.62252 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds