tert-butyl 3-(N-hydroxycarbamimidoyl)morpholine-4-carboxylate

• ChemBase ID: 244898
• Molecular Formular: C10H19N3O4
• Molecular Mass: 245.27556
• Monoisotopic Mass: 245.1375561
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=N)NO)COCC1
• Canonical SMILES: ONC(=N)C1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19N3O4/c1-10(2,3)17-9(14)13-4-5-16-6-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3,(H2,11,12)
• InChIKey: JHNBDFZBWYOJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(N-hydroxycarbamimidoyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 3-(N-hydroxycarbamimidoyl)morpholine-4-carboxylate
• Synonyms: tert-butyl 3-(N-hydroxycarbamimidoyl)morpholine-4-carboxylate

Database IDs

• MDL Number: MFCD09863128
• PubChem SID: 164300808
• PubChem CID: 21098191

CALCULATED PROPERTIES

• Acid pKa: 14.908341
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.82468104
• LogD (pH = 7.4): -0.13611928
• Log P: -0.1137091
• Molar Refractivity: 81.2666 cm^3
• Polarizability: 23.625397 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.089

Product Information

• Purity: 95%