tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate

• ChemBase ID: 65260
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C12(CC(=O)C1)CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2(C1)CC(=O)C2)OC(C)(C)C
• InChI: InChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11/h4-7H2,1-3H3
• InChIKey: HQHRAGXKFOTSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate
• Synonyms: 6-Oxo-2-azaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester; tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate

Database IDs

• CAS Number: 1181816-12-5
• MDL Number: MFCD15071430
• PubChem SID: 162030999
• PubChem CID: 52333005

CALCULATED PROPERTIES

• Acid pKa: 18.254496
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75204957
• LogD (pH = 7.4): 0.75204957
• Log P: 0.75204957
• Molar Refractivity: 54.7844 cm^3
• Polarizability: 21.549036 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.65

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%