ethyl 3-anilino-3-oxopropanoate

C11H13NO3 — CID 3016808

IUPACethyl 3-anilino-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccccc1
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)8-10(13)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)
InChIKeyKJSKGJKEWQJVHV-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.58
Rot. Bonds4

About ethyl 3-anilino-3-oxopropanoate

ethyl 3-anilino-3-oxopropanoate (PubChem CID 3016808) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 3-anilino-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-anilino-3-oxopropanoate
PubChem CID3016808
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl 3-anilino-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccccc1
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)8-10(13)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)
InChIKeyKJSKGJKEWQJVHV-UHFFFAOYSA-N
XLogP1.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-anilino-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17251680
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate
CID 17097503
ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate
CID 6151884
ethyl 3-[4-[(3-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17252370
2-(ethoxyamino)-N-phenylacetamide
CID 60702684
ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
CID 17097553
ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate
CID 17199584
3-oxo-N-phenylbutanamide
CID 161275903
ethyl 2-(2-anilino-2-oxoethyl)benzoate
CID 23621943
ethyl 3-anilinopropanoate
CID 10910393
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101

Frequently Asked Questions

What is the IUPAC name of ethyl 3-anilino-3-oxopropanoate?
The IUPAC name of ethyl 3-anilino-3-oxopropanoate (CID 3016808) is ethyl 3-anilino-3-oxopropanoate.
What is the SMILES notation for ethyl 3-anilino-3-oxopropanoate?
The canonical SMILES for ethyl 3-anilino-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccccc1.
What is the InChIKey of ethyl 3-anilino-3-oxopropanoate?
The InChIKey is KJSKGJKEWQJVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-15-11(14)8-10(13)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13).
What are the key properties of ethyl 3-anilino-3-oxopropanoate?
ethyl 3-anilino-3-oxopropanoate has a molecular weight of 207.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anilino-3-oxopropanoate is sourced from PubChem (CID 3016808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).