tert-butyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate

• ChemBase ID: 61719
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C1OCC21CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)COC2)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)13-6-4-12(5-7-13)8-15-9-12/h4-9H2,1-3H3
• InChIKey: YVHPBSHIEPPQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate
• Synonyms: 2-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 240401-27-8
• MDL Number: MFCD11035887
• PubChem SID: 162027460
• PubChem CID: 21955210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1279082
• LogD (pH = 7.4): 1.1279082
• Log P: 1.1279082
• Molar Refractivity: 60.8935 cm^3
• Polarizability: 23.992323 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false