ethyl 2-chloro-3-{[(methoxycarbonyl)amino]imino}butanoate

• ChemBase ID: 82827
• Molecular Formular: C8H13ClN2O4
• Molecular Mass: 236.65282
• Monoisotopic Mass: 236.05638459
• SMILES: N(=C(\C(C(=O)OCC)Cl)/C)/NC(=O)OC
• Canonical SMILES: CCOC(=O)C(/C(=N/NC(=O)OC)/C)Cl
• InChI: InChI=1S/C8H13ClN2O4/c1-4-15-7(12)6(9)5(2)10-11-8(13)14-3/h6H,4H2,1-3H3,(H,11,13)
• InChIKey: LTOQPXPLDXOABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3-{[(methoxycarbonyl)amino]imino}butanoate
• IUPAC Traditional name: ethyl 2-chloro-3-{[(methoxycarbonyl)amino]imino}butanoate
• Synonyms: methyl 2-(2-chloro-3-ethoxy-1-methyl-3-oxopropylidene)hydrazine-1-carboxylate

Database IDs

• MDL Number: MFCD00209245
• PubChem SID: 162069946
• PubChem CID: 9582247

CALCULATED PROPERTIES

• Acid pKa: 10.638796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1831434
• LogD (pH = 7.4): 1.182925
• Log P: 1.183147
• Molar Refractivity: 52.9924 cm^3
• Polarizability: 20.916553 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true