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

• ChemBase ID: 194403
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)OC)O2
• InChI: InChI=1S/C18H19NO5/c1-3-23-17(21)14-13-8-9-18(24-13)10-19(16(20)15(14)18)11-4-6-12(22-2)7-5-11/h4-9,13-15H,3,10H2,1-2H3/t13-,14?,15+,18-/m1/s1
• InChIKey: BGQRXMCVRTWFOQ-NYELBAIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250313
• PubChem CID: 16398312

CALCULATED PROPERTIES

• Acid pKa: 12.795993
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1585182
• LogD (pH = 7.4): 1.1585165
• Log P: 1.1585182
• Molar Refractivity: 85.71 cm^3
• Polarizability: 33.374256 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds