ethyl 2-[(methoxycarbonyl)amino]acetate

• ChemBase ID: 268216
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)(NCC(=O)OCC)OC
• Canonical SMILES: CCOC(=O)CNC(=O)OC
• InChI: InChI=1S/C6H11NO4/c1-3-11-5(8)4-7-6(9)10-2/h3-4H2,1-2H3,(H,7,9)
• InChIKey: LNYUJLIYAHJNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(methoxycarbonyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(methoxycarbonyl)amino]acetate
• Synonyms: ethyl 2-[(methoxycarbonyl)amino]acetate; Ethyl 2-((methoxycarbonyl)amino)acetate

Database IDs

• CAS Number: 5602-94-8
• MDL Number: MFCD03384670
• PubChem SID: 164324126
• PubChem CID: 235150

CALCULATED PROPERTIES

• Acid pKa: 13.260714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20663582
• LogD (pH = 7.4): -0.20663634
• Log P: -0.2066358
• Molar Refractivity: 36.5885 cm^3
• Polarizability: 14.60128 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.367

Product Information

• Purity: 95%; 95+%