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

• ChemBase ID: 194864
• Molecular Formular: C19H20BrNO4
• Molecular Mass: 406.2704
• Monoisotopic Mass: 405.05757013
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCCC)C=C3)c1ccc(cc1)Br
• Canonical SMILES: CCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)Br)O2
• InChI: InChI=1S/C19H20BrNO4/c1-2-3-10-24-18(23)15-14-8-9-19(25-14)11-21(17(22)16(15)19)13-6-4-12(20)5-7-13/h4-9,14-16H,2-3,10-11H2,1H3/t14-,15?,16+,19-/m1/s1
• InChIKey: RCQLXQWILYUYGW-QBKPQXPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (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: butyl (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: 164250774
• PubChem CID: 16398430

CALCULATED PROPERTIES

• Acid pKa: 12.791711
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0520332
• LogD (pH = 7.4): 3.0520315
• Log P: 3.0520332
• Molar Refractivity: 95.9946 cm^3
• Polarizability: 37.336746 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds