N-{2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl}-2-phenylacetamide

• ChemBase ID: 181307
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: C12C(C1CC(=C2C(=O)C)NC(=O)Cc1ccccc1)(C)C
• Canonical SMILES: O=C(NC1=C(C(=O)C)C2C(C1)C2(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H21NO2/c1-11(20)16-14(10-13-17(16)18(13,2)3)19-15(21)9-12-7-5-4-6-8-12/h4-8,13,17H,9-10H2,1-3H3,(H,19,21)
• InChIKey: YHJWXXURBVCFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl}-2-phenylacetamide
• IUPAC Traditional name: N-{2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl}-2-phenylacetamide

Database IDs

• PubChem SID: 164237217
• PubChem CID: 3753644

CALCULATED PROPERTIES

• Acid pKa: 13.697924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.067662
• LogD (pH = 7.4): 2.0676618
• Log P: 2.067662
• Molar Refractivity: 83.2591 cm^3
• Polarizability: 32.008434 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds