methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1-oxo-1λ5,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate

• ChemBase ID: 304132
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@@]([C@H]2CC[N+](C1)(C/C/2=C/C)[O-])(CO)C(=O)OC
• Canonical SMILES: C/C=C\1/C[N+]2([O-])CC[C@@H]1[C@](CO)(C(=O)OC)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N2O4/c1-3-13-10-22(25)9-8-16(13)20(12-23,19(24)26-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16?,20-,22?/m0/s1
• InChIKey: CWLUMLLPZBYHMO-BXAGKTNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1-oxo-1λ^5,10-diazatetracyclo[11.2.2.0^3,^1^1.0^4,^9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
• IUPAC Traditional name: methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1-oxo-1λ^5,10-diazatetracyclo[11.2.2.0^3,^1^1.0^4,^9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
• Synonyms: Vallesamine N-oxide

Database IDs

• CAS Number: 126594-73-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6773359
• LogD (pH = 7.4): 0.67734
• Log P: 0.67734003
• Molar Refractivity: 100.0685 cm^3
• Polarizability: 38.961708 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.583571

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5