ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate

C13H14N2O5 — CID 108763526

IUPACethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC#N)oc(C)c1C(C)=O
InChIInChI=1S/C13H14N2O5/c1-4-19-13(18)11-10(7(2)16)8(3)20-12(11)15-9(17)5-6-14/h4-5H2,1-3H3,(H,15,17)
InChIKeyJADQZCSKMARKGT-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.82
Rot. Bonds5

About ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate (PubChem CID 108763526) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
PubChem CID108763526
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC#N)oc(C)c1C(C)=O
InChIInChI=1S/C13H14N2O5/c1-4-19-13(18)11-10(7(2)16)8(3)20-12(11)15-9(17)5-6-14/h4-5H2,1-3H3,(H,15,17)
InChIKeyJADQZCSKMARKGT-UHFFFAOYSA-N
XLogP1.82
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762117
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate
CID 108763504
ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate
CID 46306292
ethyl 4-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-methylfuran-3-carboxylate
CID 40856188
ethyl 4-acetyl-5-methyl-2-[3-(4-methylphenoxy)propanoylamino]furan-3-carboxylate
CID 108802798
ethyl 4-acetyl-5-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]furan-3-carboxylate
CID 8557699
ethyl 4-acetyl-2-[[2-(3-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 18194760
ethyl 4-acetyl-5-methyl-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]furan-3-carboxylate
CID 108741025
ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate
CID 8600996
ethyl 4-acetyl-2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 30565483

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate (CID 108763526) is ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)CC#N)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate?
The InChIKey is JADQZCSKMARKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-4-19-13(18)11-10(7(2)16)8(3)20-12(11)15-9(17)5-6-14/h4-5H2,1-3H3,(H,15,17).
What are the key properties of ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 108763526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).