ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate

C11H13FN2O3 — CID 154456098

IUPACethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(N)c1ccc(F)cc1
InChIInChI=1S/C11H13FN2O3/c1-2-17-11(16)7-10(15)14(13)9-5-3-8(12)4-6-9/h3-6H,2,7,13H2,1H3
InChIKeyWWKDEXLKSFXUDK-UHFFFAOYSA-N
MW240.23 g/mol
LogP0.99
Rot. Bonds4

About ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate

ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate (PubChem CID 154456098) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate
PubChem CID154456098
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Nameethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(N)c1ccc(F)cc1
InChIInChI=1S/C11H13FN2O3/c1-2-17-11(16)7-10(15)14(13)9-5-3-8(12)4-6-9/h3-6H,2,7,13H2,1H3
InChIKeyWWKDEXLKSFXUDK-UHFFFAOYSA-N
XLogP0.99
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate
CID 118946141
ethyl 3-(N-methyl-4-methylsulfanylanilino)-3-oxopropanoate
CID 115138514
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 54785133
ethyl N-(4-fluorophenyl)-N-propan-2-ylcarbamate
CID 117061413
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
CID 47981222
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
CID 115138487
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate (CID 154456098) is ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate is CCOC(=O)CC(=O)N(N)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate?
The InChIKey is WWKDEXLKSFXUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-2-17-11(16)7-10(15)14(13)9-5-3-8(12)4-6-9/h3-6H,2,7,13H2,1H3.
What are the key properties of ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate?
ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate has a molecular weight of 240.23 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate is sourced from PubChem (CID 154456098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).