tert-butyl 6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate

• ChemBase ID: 63789
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: N1(C(=O)OC(C)(C)C)C2(C(=O)NCC2)CCC1
• Canonical SMILES: O=C(N1CCCC21CCNC2=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)14-8-4-5-12(14)6-7-13-9(12)15/h4-8H2,1-3H3,(H,13,15)
• InChIKey: JXDVMKQFPSVLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
• Synonyms: tert-Butyl 9-oxo-4,8-diazaspiro[4.4]nonane-4-carboxylate

Database IDs

• CAS Number: 1221818-45-6
• MDL Number: MFCD16039601
• PubChem SID: 162029528
• PubChem CID: 49760540

CALCULATED PROPERTIES

• Acid pKa: 14.203614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56717783
• LogD (pH = 7.4): 0.5671778
• Log P: 0.56717783
• Molar Refractivity: 62.6394 cm^3
• Polarizability: 24.534912 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%