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

• ChemBase ID: 193161
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccccc1C)O2
• InChI: InChI=1S/C18H19NO4/c1-3-22-17(21)14-13-8-9-18(23-13)10-19(16(20)15(14)18)12-7-5-4-6-11(12)2/h4-9,13-15H,3,10H2,1-2H3/t13-,14?,15?,18-/m1/s1
• InChIKey: MCUHIBYSSDHIOM-SEVFCGSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: ethyl (1S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164249071
• PubChem CID: 16398018

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.790738
• 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: 32.59621 Å^3
• Polar Surface Area: 55.84 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds