tert-butyl 1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 40178
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N1CCC2(CC1)NCCO2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)NCCO2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O3/c1-11(2,3)17-10(15)14-7-4-12(5-8-14)13-6-9-16-12/h13H,4-9H2,1-3H3
• InChIKey: SSTKSZCFMRRXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
• Synonyms: tert-Butyl 1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate

Database IDs

• MDL Number: MFCD07698579
• PubChem SID: 162044941
• PubChem CID: 7062127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5574051
• LogD (pH = 7.4): -0.026420096
• Log P: 1.4366771
• Molar Refractivity: 63.2672 cm^3
• Polarizability: 25.52177 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%