tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 288104
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: O=C(N1CCC2(CC1)CNCCO2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCNC2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-7-4-13(5-8-15)10-14-6-9-17-13/h14H,4-10H2,1-3H3
• InChIKey: FRROFBJYHIEDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: 9-Boc-1-oxa-4,9-diazaspiro[5.5]undecane

Database IDs

• CAS Number: 930785-40-3
• MDL Number: MFCD11227065
• PubChem SID: 180673635
• PubChem CID: 53302318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.348756
• LogD (pH = 7.4): -0.6683112
• Log P: 0.43934104
• Molar Refractivity: 68.809 cm^3
• Polarizability: 27.356264 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%