tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase ID: 63492
• Molecular Formular: C14H24N2O3
• Molecular Mass: 268.35196
• Monoisotopic Mass: 268.17869264
• SMILES: O=C1N(C(=O)OC(C)(C)C)CCCC21CCNCC2
• Canonical SMILES: O=C(N1CCCC2(C1=O)CCNCC2)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)16-10-4-5-14(11(16)17)6-8-15-9-7-14/h15H,4-10H2,1-3H3
• InChIKey: BQHIYBZAICVGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-2-carboxylate
• Synonyms: Tert-butyl 5-oxo-4,9-diazaspiro[5.5]undecane-4-carboxylate

Database IDs

• CAS Number: 1221449-51-9
• MDL Number: MFCD16040216
• PubChem SID: 162029231
• PubChem CID: 66521715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• Lipinski's Rule of Five: true
• LogD (pH = 5.5): -1.7390082
• LogD (pH = 7.4): -1.1337732
• Log P: 1.4858748
• Molar Refractivity: 72.1597 cm^3
• Polarizability: 28.577978 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%