tert-butyl 2-oxa-6-azaspiro[3.5]nonane-6-carboxylate

• ChemBase ID: 61717
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C1OCC21CN(CCC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC2(C1)COC2)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)13-6-4-5-12(7-13)8-15-9-12/h4-9H2,1-3H3
• InChIKey: NJHHTWIPJPGHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxa-6-azaspiro[3.5]nonane-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxa-6-azaspiro[3.5]nonane-6-carboxylate
• Synonyms: 2-Oxa-6-azaspiro[3.5]nonane-6-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1245816-29-8
• MDL Number: MFCD12545892
• PubChem SID: 162027458
• PubChem CID: 54758972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2838156
• LogD (pH = 7.4): 1.2838156
• Log P: 1.2838156
• Molar Refractivity: 60.7395 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