diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate

C13H16ClNO6 — CID 2463151

IUPACdiethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCl)c1C(=O)OCC
InChIInChI=1S/C13H16ClNO6/c1-4-19-12(17)9-7(3)21-11(15-8(16)6-14)10(9)13(18)20-5-2/h4-6H2,1-3H3,(H,15,16)
InChIKeyYABPNDAGHIZIPX-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.12
Rot. Bonds6

About diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 2463151) has the molecular formula C13H16ClNO6 and a molecular weight of 317.73 g/mol. Its IUPAC name is diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate
PubChem CID2463151
Molecular FormulaC13H16ClNO6
Molecular Weight317.73 g/mol
Exact Mass317.07
IUPAC Namediethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCl)c1C(=O)OCC
InChIInChI=1S/C13H16ClNO6/c1-4-19-12(17)9-7(3)21-11(15-8(16)6-14)10(9)13(18)20-5-2/h4-6H2,1-3H3,(H,15,16)
InChIKeyYABPNDAGHIZIPX-UHFFFAOYSA-N
XLogP2.12
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate (CID 2463151) is diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)CCl)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is YABPNDAGHIZIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO6/c1-4-19-12(17)9-7(3)21-11(15-8(16)6-14)10(9)13(18)20-5-2/h4-6H2,1-3H3,(H,15,16).
What are the key properties of diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 317.73 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 2463151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).