dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate

C14H15NO7 — CID 616911

IUPACdimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C14H15NO7/c1-4-22-14(19)11(16)15-10-6-8(12(17)20-2)5-9(7-10)13(18)21-3/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyTWDSJCZGISSVAI-UHFFFAOYSA-N
MW309.27 g/mol
LogP0.76
Rot. Bonds4

About dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate (PubChem CID 616911) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate
PubChem CID616911
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Namedimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C14H15NO7/c1-4-22-14(19)11(16)15-10-6-8(12(17)20-2)5-9(7-10)13(18)21-3/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyTWDSJCZGISSVAI-UHFFFAOYSA-N
XLogP0.76
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate (CID 616911) is dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate is CCOC(=O)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is TWDSJCZGISSVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c1-4-22-14(19)11(16)15-10-6-8(12(17)20-2)5-9(7-10)13(18)21-3/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 309.27 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 616911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).