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

• ChemBase ID: 194769
• 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)CCCC
• Canonical SMILES: CCCCN1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCC
• InChI: InChI=1S/C15H21NO4/c1-3-5-8-16-9-15-7-6-10(20-15)11(12(15)13(16)17)14(18)19-4-2/h6-7,10-12H,3-5,8-9H2,1-2H3/t10-,11?,12+,15-/m1/s1
• InChIKey: DARIMEJHOIUCOT-GSNLGQFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250679
• PubChem CID: 16398397

CALCULATED PROPERTIES

• Acid pKa: 16.100119
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98213
• LogD (pH = 7.4): 0.98213005
• Log P: 0.98213005
• Molar Refractivity: 73.3428 cm^3
• Polarizability: 28.640106 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds