tert-butyl 1-oxa-5-azaspiro[2.4]heptane-5-carboxylate

• ChemBase ID: 65410
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1N(CC2(C1)OC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(C1)CO2)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-9(2,3)14-8(12)11-5-4-10(6-11)7-13-10/h4-7H2,1-3H3
• InChIKey: ZFNBSKYWLUKRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-oxa-5-azaspiro[2.4]heptane-5-carboxylate
• IUPAC Traditional name: tert-butyl 1-oxa-5-azaspiro[2.4]heptane-5-carboxylate
• Synonyms: 1-Oxa-5-azaspiro[2.4]heptane-5-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 301226-25-5
• MDL Number: MFCD07779387
• PubChem SID: 162031149
• PubChem CID: 42609244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7437847
• LogD (pH = 7.4): 0.7437847
• Log P: 0.7437847
• Molar Refractivity: 51.2192 cm^3
• Polarizability: 20.328562 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%