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

• ChemBase ID: 253361
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: N1(C(=O)OC(C)(C)C)C2(CC(=O)CC1)CCC2
• Canonical SMILES: O=C1CCN(C2(C1)CCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-5-10(15)9-13(14)6-4-7-13/h4-9H2,1-3H3
• InChIKey: ASCBSGNUAQKGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 8-oxo-5-azaspiro[3.5]nonane-5-carboxylate
• IUPAC Traditional name: tert-butyl 8-oxo-5-azaspiro[3.5]nonane-5-carboxylate
• Synonyms: tert-butyl 8-oxo-5-azaspiro[3.5]nonane-5-carboxylate

Database IDs

• MDL Number: MFCD09336375
• PubChem SID: 164309271
• PubChem CID: 17435105

CALCULATED PROPERTIES

• Acid pKa: 18.753267
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9071798
• LogD (pH = 7.4): 1.9071798
• Log P: 1.9071798
• Molar Refractivity: 63.8657 cm^3
• Polarizability: 25.213781 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.389

Product Information

• Purity: 95%