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

• ChemBase ID: 201166
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC(C)C)C=C3)CN(C1=O)CCc1ccccc1
• Canonical SMILES: CC(COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1ccccc1)O2)C
• InChI: InChI=1S/C21H25NO4/c1-14(2)12-25-20(24)17-16-8-10-21(26-16)13-22(19(23)18(17)21)11-9-15-6-4-3-5-7-15/h3-8,10,14,16-18H,9,11-13H2,1-2H3/t16-,17?,18+,21-/m1/s1
• InChIKey: ROEFHITVKXHEOH-PJNGNRRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: 2-methylpropyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164257076
• PubChem CID: 16399794

CALCULATED PROPERTIES

• Acid pKa: 16.097689
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5588605
• LogD (pH = 7.4): 2.5588605
• Log P: 2.5588605
• Molar Refractivity: 97.8324 cm^3
• Polarizability: 38.195408 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