tert-butyl 1-oxo-6-azaspiro[3.4]octane-6-carboxylate

• ChemBase ID: 64067
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C1C2(CCN1C(=O)OC(C)(C)C)C(=O)CC2
• Canonical SMILES: O=C(N1CCC2(C1)CCC2=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-7-6-12(8-13)5-4-9(12)14/h4-8H2,1-3H3
• InChIKey: YSPQZAVVKDORTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxo-6-azaspiro[3.4]octane-6-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxo-6-azaspiro[3.4]octane-6-carboxylate
• Synonyms: 3-Oxo-7-azaspiro[3.4]octane-7-carboxylate tert-butyl ester

Database IDs

• CAS Number: 1251010-17-9
• MDL Number: MFCD17016199
• PubChem SID: 162029806
• PubChem CID: 56962205

CALCULATED PROPERTIES

• Acid pKa: 18.791513
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5526451
• LogD (pH = 7.4): 1.5526451
• Log P: 1.5526451
• Molar Refractivity: 59.5912 cm^3
• Polarizability: 23.380445 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%