diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate

C17H20FNO6 — CID 23201557

IUPACdiethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1cccc(F)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H20FNO6/c1-4-24-15(22)17(19-11(3)20,16(23)25-5-2)10-14(21)12-7-6-8-13(18)9-12/h6-9H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyAQNUGFIDJOIQDR-UHFFFAOYSA-N
MW353.35 g/mol
LogP1.40
Rot. Bonds8

About diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate

diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate (PubChem CID 23201557) has the molecular formula C17H20FNO6 and a molecular weight of 353.35 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate
PubChem CID23201557
Molecular FormulaC17H20FNO6
Molecular Weight353.35 g/mol
Exact Mass353.13
IUPAC Namediethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1cccc(F)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H20FNO6/c1-4-24-15(22)17(19-11(3)20,16(23)25-5-2)10-14(21)12-7-6-8-13(18)9-12/h6-9H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyAQNUGFIDJOIQDR-UHFFFAOYSA-N
XLogP1.40
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate (CID 23201557) is diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)c1cccc(F)c1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate?
The InChIKey is AQNUGFIDJOIQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO6/c1-4-24-15(22)17(19-11(3)20,16(23)25-5-2)10-14(21)12-7-6-8-13(18)9-12/h6-9H,4-5,10H2,1-3H3,(H,19,20).
What are the key properties of diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate?
diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate has a molecular weight of 353.35 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-(3-fluorophenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 23201557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).