tert-butyl 8-hydroxy-5-azaspiro[3.5]nonane-5-carboxylate

• ChemBase ID: 162596
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: C1N(C2(CC(C1)O)CCC2)C(=O)OC(C)(C)C
• Canonical SMILES: OC1CCN(C2(C1)CCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-8-5-10(15)9-13(14)6-4-7-13/h10,15H,4-9H2,1-3H3
• InChIKey: HEGAYMHXIDYCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 8-hydroxy-5-azaspiro[3.5]nonane-5-carboxylate
• IUPAC Traditional name: tert-butyl 8-hydroxy-5-azaspiro[3.5]nonane-5-carboxylate
• Synonyms: 8-Hydroxy-5-azaspiro[3.5]nonane-5-carboxylic Acid 1,1-Dimethylethyl Ester; N-Boc-8-hydroxy-5-azaspiro[3.5]nonane; tert-butyl 8-hydroxy-5-azaspiro[3.5]nonane-5-carboxylate

Database IDs

• CAS Number: 929971-93-7
• MDL Number: MFCD09040692
• PubChem SID: 162256731
• PubChem CID: 16228745

CALCULATED PROPERTIES

• Acid pKa: 15.158854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2422761
• LogD (pH = 7.4): 1.2422761
• Log P: 1.2422761
• Molar Refractivity: 65.1146 cm^3
• Polarizability: 25.756233 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - B656600

An intermediate in the new synthesis of 2-spiropiperidines.

REFERENCES

• Ciblat, S., et al.: Tetrahedron Lett., 42, 4815 (2001)