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

• ChemBase ID: 195202
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCCC)C=C3)c1ccc(cc1)OC
• Canonical SMILES: CCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)OC)O2
• InChI: InChI=1S/C20H23NO5/c1-3-4-11-25-19(23)16-15-9-10-20(26-15)12-21(18(22)17(16)20)13-5-7-14(24-2)8-6-13/h5-10,15-17H,3-4,11-12H2,1-2H3/t15-,16?,17+,20-/m1/s1
• InChIKey: NVALCGNAJQNXPI-MQWDNKACSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251112
• PubChem CID: 16398523

CALCULATED PROPERTIES

• Acid pKa: 12.795988
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1256092
• LogD (pH = 7.4): 2.1256075
• Log P: 2.1256092
• Molar Refractivity: 94.835 cm^3
• Polarizability: 37.04182 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds