tert-butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate

• ChemBase ID: 65284
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: C12(CN(CC1)C(=O)OC(C)(C)C)NC(=O)CC2
• Canonical SMILES: O=C1CCC2(N1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)14-7-6-12(8-14)5-4-9(15)13-12/h4-8H2,1-3H3,(H,13,15)
• InChIKey: KDEWBRLRCKHABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate
• Synonyms: tert-Butyl 2-oxo-1,7-diazaspiro-[4.4]nonane-7-carboxylate

Database IDs

• CAS Number: 1160246-72-9
• MDL Number: MFCD12198506
• PubChem SID: 162031023
• PubChem CID: 56973607

CALCULATED PROPERTIES

• Acid pKa: 14.297128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2111506
• LogD (pH = 7.4): 0.21115087
• Log P: 0.21115093
• Molar Refractivity: 62.4336 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: 97%