ethyl (1S,5R,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 189275
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)c1ccccc1
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccccc1)O2
• InChI: InChI=1S/C17H17NO4/c1-2-21-16(20)13-12-8-9-17(22-12)10-18(15(19)14(13)17)11-6-4-3-5-7-11/h3-9,12-14H,2,10H2,1H3/t12-,13?,14+,17-/m1/s1
• InChIKey: HAAXOVZVIGJHJY-XWEZZZMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S,5R,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: ethyl (1S,5R,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164245185
• PubChem CID: 16397290

CALCULATED PROPERTIES

• Acid pKa: 12.791975
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3161894
• LogD (pH = 7.4): 1.3161877
• Log P: 1.3161894
• Molar Refractivity: 79.2468 cm^3
• Polarizability: 30.835419 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds