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

• ChemBase ID: 194817
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)C(c1ccccc1)C
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C(c1ccccc1)C)O2
• InChI: InChI=1S/C19H21NO4/c1-3-23-18(22)15-14-9-10-19(24-14)11-20(17(21)16(15)19)12(2)13-7-5-4-6-8-13/h4-10,12,14-16H,3,11H2,1-2H3/t12?,14-,15?,16+,19-/m1/s1
• InChIKey: ILQMKZPYGIFLIP-XWNLMSGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (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: ethyl (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: 164250727
• PubChem CID: 16398413

CALCULATED PROPERTIES

• Acid pKa: 16.042242
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7992791
• LogD (pH = 7.4): 1.7992792
• Log P: 1.7992792
• Molar Refractivity: 88.5006 cm^3
• Polarizability: 34.51692 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds