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

• ChemBase ID: 200992
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)C(C)C
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C(C)C)O2
• InChI: InChI=1S/C13H17NO4/c1-7(2)14-6-13-5-4-8(18-13)9(12(16)17-3)10(13)11(14)15/h4-5,7-10H,6H2,1-3H3/t8-,9?,10+,13-/m1/s1
• InChIKey: JRWQJZGOGNTXGY-STJJODOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256902
• PubChem CID: 16399760

CALCULATED PROPERTIES

• Acid pKa: 16.079412
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07480603
• LogD (pH = 7.4): 0.07480604
• Log P: 0.07480604
• Molar Refractivity: 63.888 cm^3
• Polarizability: 24.979975 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds