ethyl 3-(3-oxobutanoylamino)benzoate

C13H15NO4 — CID 18072873

IUPACethyl 3-(3-oxobutanoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CC(C)=O)c1
InChIInChI=1S/C13H15NO4/c1-3-18-13(17)10-5-4-6-11(8-10)14-12(16)7-9(2)15/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyDFWXAEKQKIDHDE-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.78
Rot. Bonds5

About ethyl 3-(3-oxobutanoylamino)benzoate

ethyl 3-(3-oxobutanoylamino)benzoate (PubChem CID 18072873) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 3-(3-oxobutanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-oxobutanoylamino)benzoate
PubChem CID18072873
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 3-(3-oxobutanoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CC(C)=O)c1
InChIInChI=1S/C13H15NO4/c1-3-18-13(17)10-5-4-6-11(8-10)14-12(16)7-9(2)15/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyDFWXAEKQKIDHDE-UHFFFAOYSA-N
XLogP1.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675
2-oxopropyl 3-(propanoylamino)benzoate
CID 954186
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
ethyl 3-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 61260799
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991542
ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119692734
ethyl 3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoate
CID 38005419
ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate
CID 7732178
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-oxobutanoylamino)benzoate?
The IUPAC name of ethyl 3-(3-oxobutanoylamino)benzoate (CID 18072873) is ethyl 3-(3-oxobutanoylamino)benzoate.
What is the SMILES notation for ethyl 3-(3-oxobutanoylamino)benzoate?
The canonical SMILES for ethyl 3-(3-oxobutanoylamino)benzoate is CCOC(=O)c1cccc(NC(=O)CC(C)=O)c1.
What is the InChIKey of ethyl 3-(3-oxobutanoylamino)benzoate?
The InChIKey is DFWXAEKQKIDHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-18-13(17)10-5-4-6-11(8-10)14-12(16)7-9(2)15/h4-6,8H,3,7H2,1-2H3,(H,14,16).
What are the key properties of ethyl 3-(3-oxobutanoylamino)benzoate?
ethyl 3-(3-oxobutanoylamino)benzoate has a molecular weight of 249.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-oxobutanoylamino)benzoate is sourced from PubChem (CID 18072873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).