benzyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase ID: 797085
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: C1CN(CCC21CCC(=O)CC2)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)CC2)OCc1ccccc1
• InChI: InChI=1S/C18H23NO3/c20-16-6-8-18(9-7-16)10-12-19(13-11-18)17(21)22-14-15-4-2-1-3-5-15/h1-5H,6-14H2
• InChIKey: XWVRAUFBYDPEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC Traditional name: benzyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate
• Synonyms: Benzyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate

Database IDs

• CAS Number: 1056629-20-9

CALCULATED PROPERTIES

• Acid pKa: 19.98141
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8890228
• LogD (pH = 7.4): 2.8890228
• Log P: 2.8890228
• Molar Refractivity: 84.3034 cm^3
• Polarizability: 32.93881 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%