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

• ChemBase ID: 194874
• Molecular Formular: C17H16BrNO4
• Molecular Mass: 378.21724
• Monoisotopic Mass: 377.02627
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)c1ccc(cc1)Br
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)Br)O2
• InChI: InChI=1S/C17H16BrNO4/c1-2-22-16(21)13-12-7-8-17(23-12)9-19(15(20)14(13)17)11-5-3-10(18)4-6-11/h3-8,12-14H,2,9H2,1H3/t12-,13?,14+,17-/m1/s1
• InChIKey: UZCDCFJLCWGSQV-XWEZZZMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250784
• PubChem CID: 16398433

CALCULATED PROPERTIES

• Acid pKa: 12.791715
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.084942
• LogD (pH = 7.4): 2.0849404
• Log P: 2.084942
• Molar Refractivity: 86.8696 cm^3
• Polarizability: 33.698627 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