tert-butyl 1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate

• ChemBase ID: 287957
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: O=C1C2(CN1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CNC2=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)14-6-4-12(5-7-14)8-13-9(12)15/h4-8H2,1-3H3,(H,13,15)
• InChIKey: LQQAOPZWMYAJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
• Synonyms: 7-Boc-1-oxo-2,7-diazaspiro[3.5]nonane

Database IDs

• CAS Number: 1032158-48-7
• MDL Number: MFCD12198504
• PubChem SID: 180673488
• PubChem CID: 56962203

CALCULATED PROPERTIES

• Acid pKa: 14.40917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37397888
• LogD (pH = 7.4): 0.37397885
• Log P: 0.3739789
• Molar Refractivity: 62.8037 cm^3
• Polarizability: 24.534912 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%