ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate

C13H16BrNO5 — CID 108763504

IUPACethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Br)oc(C)c1C(C)=O
InChIInChI=1S/C13H16BrNO5/c1-5-19-13(18)10-9(7(3)16)8(4)20-12(10)15-11(17)6(2)14/h6H,5H2,1-4H3,(H,15,17)
InChIKeyZTTLTNPTJGYEKZ-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.69
Rot. Bonds5

About ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate (PubChem CID 108763504) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate
PubChem CID108763504
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Nameethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Br)oc(C)c1C(C)=O
InChIInChI=1S/C13H16BrNO5/c1-5-19-13(18)10-9(7(3)16)8(4)20-12(10)15-11(17)6(2)14/h6H,5H2,1-4H3,(H,15,17)
InChIKeyZTTLTNPTJGYEKZ-UHFFFAOYSA-N
XLogP2.69
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763526
ethyl 4-acetyl-2-[(1-acetylpiperidine-4-carbonyl)amino]-5-methylfuran-3-carboxylate
CID 108741022
ethyl 4-acetyl-2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-methylfuran-3-carboxylate
CID 8920771
ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate
CID 108782925
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763584
ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate
CID 46305318
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate
CID 108782926
ethyl 4-acetyl-5-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]furan-3-carboxylate
CID 108741027
diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate
CID 108739417
ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate
CID 108763545

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate (CID 108763504) is ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Br)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate?
The InChIKey is ZTTLTNPTJGYEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-5-19-13(18)10-9(7(3)16)8(4)20-12(10)15-11(17)6(2)14/h6H,5H2,1-4H3,(H,15,17).
What are the key properties of ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate has a molecular weight of 346.18 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate is sourced from PubChem (CID 108763504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).