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

• ChemBase ID: 194852
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCCCC)C=C3)CN(C1=O)CCCC
• Canonical SMILES: CCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCCC)O2
• InChI: InChI=1S/C17H25NO4/c1-3-5-9-18-11-17-8-7-12(22-17)13(14(17)15(18)19)16(20)21-10-6-4-2/h7-8,12-14H,3-6,9-11H2,1-2H3/t12-,13?,14+,17-/m1/s1
• InChIKey: PVOCUWNFIPNMEB-XWEZZZMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (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: butyl (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: 164250762
• PubChem CID: 16398424

CALCULATED PROPERTIES

• Acid pKa: 16.100113
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.949221
• LogD (pH = 7.4): 1.9492211
• Log P: 1.9492211
• Molar Refractivity: 82.4678 cm^3
• Polarizability: 32.30678 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds