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

• ChemBase ID: 194871
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC(C)C)C=C3)c1cc(ccc1)C
• Canonical SMILES: CC(COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc(c1)C)O2)C
• InChI: InChI=1S/C20H23NO4/c1-12(2)10-24-19(23)16-15-7-8-20(25-15)11-21(18(22)17(16)20)14-6-4-5-13(3)9-14/h4-9,12,15-17H,10-11H2,1-3H3/t15-,16?,17+,20-/m1/s1
• InChIKey: VHQBMZYVJDGAKZ-MQWDNKACSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250781
• PubChem CID: 16398432

CALCULATED PROPERTIES

• Acid pKa: 12.791762
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.717106
• LogD (pH = 7.4): 2.7171044
• Log P: 2.717106
• Molar Refractivity: 93.2836 cm^3
• Polarizability: 36.26936 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