tert-butyl 6-oxa-1-azaspiro[3.3]heptane-1-carboxylate

• ChemBase ID: 61725
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(CCC21COC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC21COC2)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-9(2,3)14-8(12)11-5-4-10(11)6-13-7-10/h4-7H2,1-3H3
• InChIKey: FIFKIIBTYOOVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-oxa-1-azaspiro[3.3]heptane-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-oxa-1-azaspiro[3.3]heptane-1-carboxylate
• Synonyms: 6-Oxa-1-azaspiro[3.3]heptane-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1245816-27-6
• MDL Number: MFCD18325159
• PubChem SID: 162027466
• PubChem CID: 54758967

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: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false