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

• ChemBase ID: 194893
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)c1ccc(cc1)C
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)C)O2
• InChI: InChI=1S/C18H19NO4/c1-3-22-17(21)14-13-8-9-18(23-13)10-19(16(20)15(14)18)12-6-4-11(2)5-7-12/h4-9,13-15H,3,10H2,1-2H3/t13-,14?,15+,18-/m1/s1
• InChIKey: FFWORHUJCFCVGH-NYELBAIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250803
• PubChem CID: 16398439

CALCULATED PROPERTIES

• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.794194
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8296108
• LogD (pH = 7.4): 1.8296092
• Log P: 1.8296108
• Molar Refractivity: 84.288 cm^3
• Polarizability: 32.59524 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds