tert-butyl 2-oxa-6-azaspiro[3.4]octane-6-carboxylate

• ChemBase ID: 61716
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1OCC21CN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(C1)COC2)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-10(2,3)15-9(13)12-5-4-11(6-12)7-14-8-11/h4-8H2,1-3H3
• InChIKey: ACMASIMZBDTNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxa-6-azaspiro[3.4]octane-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxa-6-azaspiro[3.4]octane-6-carboxylate
• Synonyms: 2-Oxa-6-azaspiro[3.4]octane-6-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1245816-31-2
• MDL Number: MFCD18325160
• PubChem SID: 162027457
• PubChem CID: 54758970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.839247
• LogD (pH = 7.4): 0.839247
• Log P: 0.839247
• Molar Refractivity: 56.1385 cm^3
• Polarizability: 22.159397 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false