tert-butyl 2-oxa-9-azaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 65236
• Molecular Formular: C14H25NO3
• Molecular Mass: 255.3532
• Monoisotopic Mass: 255.18344367
• SMILES: C12(COCCC1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCCOC2)OC(C)(C)C
• InChI: InChI=1S/C14H25NO3/c1-13(2,3)18-12(16)15-8-6-14(7-9-15)5-4-10-17-11-14/h4-11H2,1-3H3
• InChIKey: WTQROBXLJLQQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxa-9-azaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxa-9-azaspiro[5.5]undecane-9-carboxylate
• Synonyms: 2-Oxa-9-azaspiro[5.5]undecane-9-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 374795-47-8
• MDL Number: MFCD13180582
• PubChem SID: 162030975
• PubChem CID: 21955183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8611381
• LogD (pH = 7.4): 1.8611381
• Log P: 1.8611381
• Molar Refractivity: 70.2495 cm^3
• Polarizability: 27.663013 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%