tert-butyl 2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 39794
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: C(=O)(N1CCC2(OC(=O)CC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)O2)OC(C)(C)C
• InChI: InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-8-6-13(7-9-14)5-4-10(15)17-13/h4-9H2,1-3H3
• InChIKey: DXCDANAWBPYOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• Synonyms: tert-Butyl 2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

Database IDs

• CAS Number: 301226-27-7
• MDL Number: MFCD11100196
• PubChem SID: 161003101
• PubChem CID: 18374740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0002713
• LogD (pH = 7.4): 1.0002713
• Log P: 1.0002713
• Molar Refractivity: 65.3492 cm^3
• Polarizability: 25.941074 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%