propan-2-yl (1S,5R,7R)-3-(4-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 194799
• Molecular Formular: C18H18BrNO4
• Molecular Mass: 392.24382
• Monoisotopic Mass: 391.04192006
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC(C)C)C=C3)c1ccc(cc1)Br
• Canonical SMILES: CC(OC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)Br)O2)C
• InChI: InChI=1S/C18H18BrNO4/c1-10(2)23-17(22)14-13-7-8-18(24-13)9-20(16(21)15(14)18)12-5-3-11(19)4-6-12/h3-8,10,13-15H,9H2,1-2H3/t13-,14?,15+,18-/m1/s1
• InChIKey: VOUYORCKYNDAJI-NYELBAIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (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: isopropyl (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: 164250709
• PubChem CID: 16398406

CALCULATED PROPERTIES

• Acid pKa: 12.791456
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.501517
• LogD (pH = 7.4): 2.5015154
• Log P: 2.501517
• Molar Refractivity: 91.2884 cm^3
• Polarizability: 35.516567 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