tert-butyl 5-oxo-4,7-diazaspiro[2.5]octane-7-carboxylate

• ChemBase ID: 59277
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: C1C2(C1)CN(CC(=O)N2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CN(CC2(N1)CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O3/c1-10(2,3)16-9(15)13-6-8(14)12-11(7-13)4-5-11/h4-7H2,1-3H3,(H,12,14)
• InChIKey: SRXIYVLXAASOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-oxo-4,7-diazaspiro[2.5]octane-7-carboxylate
• IUPAC Traditional name: tert-butyl 5-oxo-4,7-diazaspiro[2.5]octane-7-carboxylate
• Synonyms: tert-Butyl 5-oxo-4,7-diazaspiro[2.5]octane-7-carboxylate

Database IDs

• MDL Number: MFCD18064603
• PubChem SID: 162064040
• PubChem CID: 51342203

CALCULATED PROPERTIES

• Acid pKa: 12.922327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20283964
• LogD (pH = 7.4): 0.2028385
• Log P: 0.20283966
• Molar Refractivity: 57.6238 cm^3
• Polarizability: 22.705963 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false