diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate

C17H20F3NO5 — CID 3120443

IUPACdiethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H20F3NO5/c1-4-25-14(23)16(21-11(3)22,15(24)26-5-2)10-12-6-8-13(9-7-12)17(18,19)20/h6-9H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyLXAJIJSLEAJJLQ-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.25
Rot. Bonds7

About diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate

diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 3120443) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID3120443
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Namediethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H20F3NO5/c1-4-25-14(23)16(21-11(3)22,15(24)26-5-2)10-12-6-8-13(9-7-12)17(18,19)20/h6-9H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyLXAJIJSLEAJJLQ-UHFFFAOYSA-N
XLogP2.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate (CID 3120443) is diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is LXAJIJSLEAJJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-4-25-14(23)16(21-11(3)22,15(24)26-5-2)10-12-6-8-13(9-7-12)17(18,19)20/h6-9H,4-5,10H2,1-3H3,(H,21,22).
What are the key properties of diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 375.34 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 3120443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).