tert-butyl 2,5-dioxa-8-azaspiro[3.5]nonane-8-carboxylate

• ChemBase ID: 65337
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1CN(CC2(O1)COC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCOC2(C1)COC2)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-10(2,3)16-9(13)12-4-5-15-11(6-12)7-14-8-11/h4-8H2,1-3H3
• InChIKey: UVTOWHCUNUQTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,5-dioxa-8-azaspiro[3.5]nonane-8-carboxylate
• IUPAC Traditional name: tert-butyl 2,5-dioxa-8-azaspiro[3.5]nonane-8-carboxylate
• Synonyms: 2,9-Dioxa-6-azaspiro[3.5]nonane-6-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1272412-69-7
• MDL Number: MFCD18782890
• PubChem SID: 162031076
• PubChem CID: 56962158

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63684946
• LogD (pH = 7.4): 0.63684946
• Log P: 0.63684946
• Molar Refractivity: 57.3973 cm^3
• Polarizability: 22.893213 Å^3
• Polar Surface Area: 48.0 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%