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

• ChemBase ID: 194806
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC(C)C)C=C3)CN(C1=O)CC(C)C
• Canonical SMILES: CC(COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC(C)C)O2)C
• InChI: InChI=1S/C17H25NO4/c1-10(2)7-18-9-17-6-5-12(22-17)13(14(17)15(18)19)16(20)21-8-11(3)4/h5-6,10-14H,7-9H2,1-4H3/t12-,13?,14+,17-/m1/s1
• InChIKey: QJWRTSJSHIQCKG-XWEZZZMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl (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: 2-methylpropyl (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: 164250716
• PubChem CID: 16398409

CALCULATED PROPERTIES

• Acid pKa: 16.098225
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7900294
• LogD (pH = 7.4): 1.7900294
• Log P: 1.7900294
• Molar Refractivity: 82.209 cm^3
• Polarizability: 32.30678 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