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

• ChemBase ID: 194669
• 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)CCCC
• Canonical SMILES: CCCCN1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCC(C)C
• InChI: InChI=1S/C17H25NO4/c1-4-5-8-18-10-17-7-6-12(22-17)13(14(17)15(18)19)16(20)21-9-11(2)3/h6-7,11-14H,4-5,8-10H2,1-3H3/t12-,13?,14+,17-/m1/s1
• InChIKey: NIFXRUKLZIIAPQ-XWEZZZMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl (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: 2-methylpropyl (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: 164250579
• PubChem CID: 16398362

CALCULATED PROPERTIES

• Acid pKa: 16.10011
• 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