tert-butyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase ID: 293157
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: O=C(N1CCC2(CCC(=O)CC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CCC2(CC1)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25NO3/c1-14(2,3)19-13(18)16-10-8-15(9-11-16)6-4-12(17)5-7-15/h4-11H2,1-3H3
• InChIKey: UXZBTEIHIQFMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC Traditional name: tert-butyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate
• Synonyms: tert-Butyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate

Database IDs

• CAS Number: 873924-08-4
• MDL Number: MFCD12198558
• PubChem SID: 180678688
• PubChem CID: 51072194

CALCULATED PROPERTIES

• Acid pKa: 19.98141
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2185092
• LogD (pH = 7.4): 2.2185092
• Log P: 2.2185092
• Molar Refractivity: 73.4964 cm^3
• Polarizability: 28.884956 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%