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

• ChemBase ID: 198391
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC(C)C)C=C3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCC(C)C
• InChI: InChI=1S/C20H23NO5/c1-12(2)10-25-19(23)16-15-8-9-20(26-15)11-21(18(22)17(16)20)13-6-4-5-7-14(13)24-3/h4-9,12,15-17H,10-11H2,1-3H3/t15-,16?,17+,20-/m1/s1
• InChIKey: YCNSXBIJSKDORK-MQWDNKACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl (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: 2-methylpropyl (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: 164254301
• PubChem CID: 16399168

CALCULATED PROPERTIES

• Acid pKa: 12.758094
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0460134
• LogD (pH = 7.4): 2.0460114
• Log P: 2.0460134
• Molar Refractivity: 94.7056 cm^3
• Polarizability: 37.043957 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