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

• ChemBase ID: 194968
• Molecular Formular: C16H14BrNO4
• Molecular Mass: 364.19066
• Monoisotopic Mass: 363.01061993
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)c1ccc(cc1)Br
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)Br)O2
• InChI: InChI=1S/C16H14BrNO4/c1-21-15(20)12-11-6-7-16(22-11)8-18(14(19)13(12)16)10-4-2-9(17)3-5-10/h2-7,11-13H,8H2,1H3/t11-,12?,13+,16-/m1/s1
• InChIKey: GJNUEPFYEZLHPP-HCYBMXRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (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: methyl (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: 164250878
• PubChem CID: 16398458

CALCULATED PROPERTIES

• Acid pKa: 12.791972
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7281342
• LogD (pH = 7.4): 1.7281324
• Log P: 1.7281342
• Molar Refractivity: 82.121 cm^3
• Polarizability: 31.883217 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds