tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

• ChemBase ID: 42425
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(N1CCC2(OC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)OC2)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11/h4-8H2,1-3H3
• InChIKey: ULSBMKGFFFMGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
• Synonyms: tert-Butyl 1-oxa-6-azaspiro[2,5]octane-6-carboxylate; tert-Butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate; tert-Butyl 6-azaspiro[2.5]octane-1-oxa-6-carboxylate; 1-Oxa-6-azaspiro[2.5]octane, N-BOC protected

Database IDs

• CAS Number: 147804-30-6
• MDL Number: MFCD07779385
• PubChem SID: 162047188
• PubChem CID: 22135564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80374444
• LogD (pH = 7.4): 0.80374444
• Log P: 0.80374444
• Molar Refractivity: 56.0846 cm^3
• Polarizability: 22.159397 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C; 55 - 56 °C
• Hydrophobicity(logP): 1.233

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%