tert-butyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 294413
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: O=C(N1CCC2(CC1)OCC(=O)C2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCC(=O)C2)OC(C)(C)C
• InChI: InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-6-4-13(5-7-14)8-10(15)9-17-13/h4-9H2,1-3H3
• InChIKey: XDSCHYPLQWGQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• Synonyms: tert-Butyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

Database IDs

• CAS Number: 954236-44-3
• PubChem SID: 180679944
• PubChem CID: 45158734

CALCULATED PROPERTIES

• Acid pKa: 17.129456
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.72122
• LogD (pH = 7.4): 0.72122
• Log P: 0.72122
• Molar Refractivity: 65.8296 cm^3
• Polarizability: 25.941074 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%