tert-butyl 4-oxo-1-azaspiro[5.5]undecane-1-carboxylate

• ChemBase ID: 257989
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: N1(C(=O)OC(C)(C)C)C2(CC(=O)CC1)CCCCC2
• Canonical SMILES: O=C1CCN(C2(C1)CCCCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25NO3/c1-14(2,3)19-13(18)16-10-7-12(17)11-15(16)8-5-4-6-9-15/h4-11H2,1-3H3
• InChIKey: RSTPQCYGFFSEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-1-azaspiro[5.5]undecane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxo-1-azaspiro[5.5]undecane-1-carboxylate
• Synonyms: tert-butyl 4-oxo-1-azaspiro[5.5]undecane-1-carboxylate

Database IDs

• MDL Number: MFCD09283648
• PubChem SID: 164313899
• PubChem CID: 16300344

CALCULATED PROPERTIES

• Acid pKa: 18.753633
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.796317
• LogD (pH = 7.4): 2.796317
• Log P: 2.796317
• Molar Refractivity: 73.0677 cm^3
• Polarizability: 28.884956 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.507

Product Information

• Purity: 95%