ethyl 2-amino-5-(3-oxoprop-1-en-1-yl)furan-3-carboxylate

• ChemBase ID: 81022
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: o1c(c(cc1/C=C/C=O)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cc(oc1N)/C=C/C=O
• InChI: InChI=1S/C10H11NO4/c1-2-14-10(13)8-6-7(4-3-5-12)15-9(8)11/h3-6H,2,11H2,1H3
• InChIKey: NTINSOYJHXWVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-(3-oxoprop-1-en-1-yl)furan-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-(3-oxoprop-1-en-1-yl)furan-3-carboxylate
• Synonyms: ethyl 2-amino-5-(3-oxoprop-1-enyl)-3-furoate

Database IDs

• MDL Number: MFCD01763602
• PubChem SID: 162068141
• PubChem CID: 5708741

CALCULATED PROPERTIES

• Acid pKa: 15.550985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3083667
• LogD (pH = 7.4): 1.3083667
• Log P: 1.3083667
• Molar Refractivity: 55.253 cm^3
• Polarizability: 20.109262 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true