ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate

C14H17NO5 — CID 765425

IUPACethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate
SMILESCCOC(=O)CC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C14H17NO5/c1-3-19-13(17)9-12(16)15-11-7-5-10(6-8-11)14(18)20-4-2/h5-8H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyXLQXDRKONKJVRW-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.75
Rot. Bonds6

About ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate

ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate (PubChem CID 765425) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate
PubChem CID765425
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate
SMILESCCOC(=O)CC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C14H17NO5/c1-3-19-13(17)9-12(16)15-11-7-5-10(6-8-11)14(18)20-4-2/h5-8H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyXLQXDRKONKJVRW-UHFFFAOYSA-N
XLogP1.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate (CID 765425) is ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate is CCOC(=O)CC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate?
The InChIKey is XLQXDRKONKJVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-19-13(17)9-12(16)15-11-7-5-10(6-8-11)14(18)20-4-2/h5-8H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate?
ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate has a molecular weight of 279.29 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]benzoate is sourced from PubChem (CID 765425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).