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

• ChemBase ID: 189029
• Molecular Formular: C20H20ClNO4
• Molecular Mass: 373.8301
• Monoisotopic Mass: 373.10808581
• SMILES: [C@@]123[C@H](C(=O)N(C2CC=C)c2ccc(cc2)Cl)C([C@@H](O1)C=C3)C(=O)OCC
• Canonical SMILES: C=CCC1N(c2ccc(cc2)Cl)C(=O)[C@H]2[C@]31C=C[C@H](O3)C2C(=O)OCC
• InChI: InChI=1S/C20H20ClNO4/c1-3-5-15-20-11-10-14(26-20)16(19(24)25-4-2)17(20)18(23)22(15)13-8-6-12(21)7-9-13/h3,6-11,14-17H,1,4-5H2,2H3/t14-,15?,16?,17+,20-/m1/s1
• InChIKey: ZXQWXPZHCBDOMJ-RKROSOFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244939
• PubChem CID: 16397235

CALCULATED PROPERTIES

• Acid pKa: 12.693329
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9999123
• LogD (pH = 7.4): 2.99991
• Log P: 2.9999123
• Molar Refractivity: 97.6395 cm^3
• Polarizability: 37.992577 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds