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

• ChemBase ID: 185152
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: [C@@H]12C([C@@H]1CC(=C2C(=O)C)NC(=O)/C=C/c1ccccc1)(C)C
• Canonical SMILES: O=C(NC1=C(C(=O)C)[C@H]2[C@@H](C1)C2(C)C)/C=C/c1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-12(21)17-15(11-14-18(17)19(14,2)3)20-16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,20,22)/b10-9+/t14-,18-/m1/s1
• InChIKey: DHVFSNAUKKTGJC-YTOTVDJJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241062
• PubChem CID: 928888

CALCULATED PROPERTIES

• Acid pKa: 13.81419
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5927541
• LogD (pH = 7.4): 2.5927541
• Log P: 2.5927541
• Molar Refractivity: 88.9534 cm^3
• Polarizability: 33.68797 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds