tert-butyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

• ChemBase ID: 65292
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: C12(CNC(=O)C1)CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1NCC2(C1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O3/c1-10(2,3)16-9(15)13-6-11(7-13)4-8(14)12-5-11/h4-7H2,1-3H3,(H,12,14)
• InChIKey: IRALTYPUIGPWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
• Synonyms: 7-Oxo-2,6-diazaspiro[3.4]octane-2-carboxylic acid tert-butyl ester; tert-butyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

Database IDs

• CAS Number: 1234616-51-3
• MDL Number: MFCD18325190
• PubChem SID: 162031031
• PubChem CID: 56777107

CALCULATED PROPERTIES

• Acid pKa: 14.47895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27070937
• LogD (pH = 7.4): -0.27070925
• Log P: -0.27070922
• Molar Refractivity: 57.8429 cm^3
• Polarizability: 22.705963 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.218

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%