ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate

C13H15NO5 — CID 2905464

IUPACethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
SMILESCCOC(=O)C(=O)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C13H15NO5/c1-3-18-12(16)9-6-5-7-10(8-9)14-11(15)13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyUCNUUSNCMLWGQV-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.36
Rot. Bonds4

About ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate

ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate (PubChem CID 2905464) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
PubChem CID2905464
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nameethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
SMILESCCOC(=O)C(=O)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C13H15NO5/c1-3-18-12(16)9-6-5-7-10(8-9)14-11(15)13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyUCNUUSNCMLWGQV-UHFFFAOYSA-N
XLogP1.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate (CID 2905464) is ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate is CCOC(=O)C(=O)Nc1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The InChIKey is UCNUUSNCMLWGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-18-12(16)9-6-5-7-10(8-9)14-11(15)13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate has a molecular weight of 265.26 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethoxy-2-oxoacetyl)amino]benzoate is sourced from PubChem (CID 2905464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).