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

• ChemBase ID: 194020
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCC)C=C3)c1c(OC)cccc1
• Canonical SMILES: CCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccccc1OC)O2
• InChI: InChI=1S/C19H21NO5/c1-3-10-24-18(22)15-14-8-9-19(25-14)11-20(17(21)16(15)19)12-6-4-5-7-13(12)23-2/h4-9,14-16H,3,10-11H2,1-2H3/t14-,15?,16+,19-/m1/s1
• InChIKey: RKTXWYRYYFZZSC-QBKPQXPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249930
• PubChem CID: 16398222

CALCULATED PROPERTIES

• Acid pKa: 12.758098
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6810405
• LogD (pH = 7.4): 1.6810387
• Log P: 1.6810406
• Molar Refractivity: 90.234 cm^3
• Polarizability: 35.209583 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds