ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate

C13H14FNO4 — CID 159126386

IUPACethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
SMILESCCOC(=O)C(=O)CNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H14FNO4/c1-2-19-13(18)11(16)8-15-12(17)7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)
InChIKeyIJQBIEPKCDOTAI-UHFFFAOYSA-N
MW267.26 g/mol
LogP0.62
Rot. Bonds6

About ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate

ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate (PubChem CID 159126386) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
PubChem CID159126386
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nameethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
SMILESCCOC(=O)C(=O)CNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H14FNO4/c1-2-19-13(18)11(16)8-15-12(17)7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)
InChIKeyIJQBIEPKCDOTAI-UHFFFAOYSA-N
XLogP0.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]-2-oxopropanoate
CID 165091165
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
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CID 64996810
ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
CID 11637140
N-[2-(butylamino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112990632
methyl 4-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 112999943
(2-methylphenyl) 2-[[2-(4-fluorophenyl)acetyl]amino]acetate
CID 110670271
1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate
CID 163994694
2-[[2-(4-fluorophenyl)acetyl]amino]ethylcarbamic acid
CID 69253351
N-(2-aminooxyethyl)-2-(4-fluorophenyl)acetamide
CID 39243053
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-hydroxypropanoate
CID 113344194
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CID 91146657

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate?
The IUPAC name of ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate (CID 159126386) is ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate is CCOC(=O)C(=O)CNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate?
The InChIKey is IJQBIEPKCDOTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-2-19-13(18)11(16)8-15-12(17)7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17).
What are the key properties of ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate?
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate has a molecular weight of 267.26 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate is sourced from PubChem (CID 159126386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).