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

• ChemBase ID: 194710
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC(C)C)C=C3)C(c1ccccc1)C
• Canonical SMILES: CC(N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCC(C)C)c1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-13(2)11-25-20(24)17-16-9-10-21(26-16)12-22(19(23)18(17)21)14(3)15-7-5-4-6-8-15/h4-10,13-14,16-18H,11-12H2,1-3H3/t14?,16-,17?,18+,21-/m1/s1
• InChIKey: NTGQCMRXASLWIR-LAXTXFJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250620
• PubChem CID: 16398378

CALCULATED PROPERTIES

• Acid pKa: 16.042233
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6867743
• LogD (pH = 7.4): 2.6867745
• Log P: 2.6867745
• Molar Refractivity: 97.4962 cm^3
• Polarizability: 38.19294 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