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

• ChemBase ID: 194951
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC)C=C3)CN(C1=O)CC(C)C
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC(C)C)O2
• InChI: InChI=1S/C15H21NO4/c1-4-19-14(18)11-10-5-6-15(20-10)8-16(7-9(2)3)13(17)12(11)15/h5-6,9-12H,4,7-8H2,1-3H3/t10-,11?,12+,15-/m1/s1
• InChIKey: QERANWHZFLNWOH-GSNLGQFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250861
• PubChem CID: 16398450

CALCULATED PROPERTIES

• Acid pKa: 16.098234
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9025341
• LogD (pH = 7.4): 0.9025342
• Log P: 0.9025342
• Molar Refractivity: 73.2134 cm^3
• Polarizability: 28.640106 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