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

• ChemBase ID: 194878
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC)C=C3)CN(C1=O)Cc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccc(cc1)C)O2
• InChI: InChI=1S/C19H21NO4/c1-3-23-18(22)15-14-8-9-19(24-14)11-20(17(21)16(15)19)10-13-6-4-12(2)5-7-13/h4-9,14-16H,3,10-11H2,1-2H3/t14-,15?,16+,19-/m1/s1
• InChIKey: ZRPJZVCYFPIXTC-QBKPQXPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250788
• PubChem CID: 16398434

CALCULATED PROPERTIES

• Acid pKa: 16.065191
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8961256
• LogD (pH = 7.4): 1.8961256
• Log P: 1.8961256
• Molar Refractivity: 89.123 cm^3
• Polarizability: 34.441525 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds