ethyl 2-{[(1E)-1-(hydroxyimino)-2-methylpropan-2-yl]amino}acetate

• ChemBase ID: 37574
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: C(=N\O)/C(C)(C)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(/C=N/O)(C)C
• InChI: InChI=1S/C8H16N2O3/c1-4-13-7(11)5-9-8(2,3)6-10-12/h6,9,12H,4-5H2,1-3H3/b10-6+
• InChIKey: TUILDKIVQAROHZ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(1E)-1-(hydroxyimino)-2-methylpropan-2-yl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[(1E)-1-(hydroxyimino)-2-methylpropan-2-yl]amino}acetate
• Synonyms: Ethyl N-[(2E)-2-(hydroxyimino)-1,1-dimethylethyl]-glycinate

Database IDs

• MDL Number: MFCD00459809
• PubChem SID: 161000881
• PubChem CID: 25220575

CALCULATED PROPERTIES

• Acid pKa: 9.24955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.01311889
• LogD (pH = 7.4): 0.110512644
• Log P: 0.118183814
• Molar Refractivity: 48.4838 cm^3
• Polarizability: 19.21752 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false