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

• ChemBase ID: 194785
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OC)C=C3)CN(C1=O)CC(C)C
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC(C)C)O2
• InChI: InChI=1S/C14H19NO4/c1-8(2)6-15-7-14-5-4-9(19-14)10(13(17)18-3)11(14)12(15)16/h4-5,8-11H,6-7H2,1-3H3/t9-,10?,11+,14-/m1/s1
• InChIKey: OMGBOXKFVDXULF-OAYJICASSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250695
• PubChem CID: 16398403

CALCULATED PROPERTIES

• Acid pKa: 16.09853
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5457262
• LogD (pH = 7.4): 0.54572624
• Log P: 0.54572624
• Molar Refractivity: 68.4648 cm^3
• Polarizability: 26.809084 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds