methyl 4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase ID: 124353
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C1(C(=O)C=C(CC1c1occc1)N)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)C=C(CC1c1ccco1)N
• InChI: InChI=1S/C12H13NO4/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,6,8,11H,5,13H2,1H3
• InChIKey: HZAFOFAALWDUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
• Synonyms: methyl 4-amino-6-(furan-2-yl)-2-oxocyclohex-3-enecarboxylate

Database IDs

• PubChem SID: 162218706
• PubChem CID: 49652026

CALCULATED PROPERTIES

• Acid pKa: 11.191833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38486424
• LogD (pH = 7.4): 0.53670716
• Log P: 0.3057714
• Molar Refractivity: 61.2168 cm^3
• Polarizability: 22.995125 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true