tert-butyl 5-oxo-1,6-diazaspiro[3.4]octane-1-carboxylate

• ChemBase ID: 799663
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: N1(CCC21C(=O)NCC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC21CCNC2=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O3/c1-10(2,3)16-9(15)13-7-5-11(13)4-6-12-8(11)14/h4-7H2,1-3H3,(H,12,14)
• InChIKey: NPGRDRVURHCUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-oxo-1,6-diazaspiro[3.4]octane-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-oxo-1,6-diazaspiro[3.4]octane-1-carboxylate
• Synonyms: tert-butyl 5-oxo-1,6-diazaspiro[3.4]octane-1-carboxylate

Database IDs

• CAS Number: 1049730-83-7

CALCULATED PROPERTIES

• Acid pKa: 14.136048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.049815156
• LogD (pH = 7.4): 0.04981509
• Log P: 0.04981516
• Molar Refractivity: 57.9948 cm^3
• Polarizability: 22.705963 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%