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

• ChemBase ID: 61709
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: O1CCC21CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2(C1)CCO2)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-9(2,3)14-8(12)11-6-10(7-11)4-5-13-10/h4-7H2,1-3H3
• InChIKey: QOXFRPSIASGKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1223573-41-8
• MDL Number: MFCD16877674
• PubChem SID: 162027450
• PubChem CID: 54758968

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