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

• ChemBase ID: 194850
• 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)CC(C)C
• Canonical SMILES: CCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC(C)C)O2
• InChI: InChI=1S/C17H25NO4/c1-4-5-8-21-16(20)13-12-6-7-17(22-12)10-18(9-11(2)3)15(19)14(13)17/h6-7,11-14H,4-5,8-10H2,1-3H3/t12-,13?,14+,17-/m1/s1
• InChIKey: YGMDYSFJPOGJDL-XWEZZZMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (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: butyl (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: 164250760
• PubChem CID: 16398422

CALCULATED PROPERTIES

• Acid pKa: 16.098228
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8696252
• LogD (pH = 7.4): 1.8696252
• Log P: 1.8696252
• Molar Refractivity: 82.3384 cm^3
• Polarizability: 32.30678 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds