diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate

C11H16F3NO5 — CID 14132850

IUPACdiethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate
SMILESCCOC(=O)C(CC(F)(F)F)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C11H16F3NO5/c1-4-19-8(17)10(15-7(3)16,6-11(12,13)14)9(18)20-5-2/h4-6H2,1-3H3,(H,15,16)
InChIKeyDTCBHHXHXMSJQL-UHFFFAOYSA-N
MW299.25 g/mol
LogP0.94
Rot. Bonds6

About diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate

diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate (PubChem CID 14132850) has the molecular formula C11H16F3NO5 and a molecular weight of 299.25 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate
PubChem CID14132850
Molecular FormulaC11H16F3NO5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Namediethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate
SMILESCCOC(=O)C(CC(F)(F)F)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C11H16F3NO5/c1-4-19-8(17)10(15-7(3)16,6-11(12,13)14)9(18)20-5-2/h4-6H2,1-3H3,(H,15,16)
InChIKeyDTCBHHXHXMSJQL-UHFFFAOYSA-N
XLogP0.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.94
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-(2,2,2-trifluoroethyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate (CID 14132850) is diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate is CCOC(=O)C(CC(F)(F)F)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate?
The InChIKey is DTCBHHXHXMSJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5/c1-4-19-8(17)10(15-7(3)16,6-11(12,13)14)9(18)20-5-2/h4-6H2,1-3H3,(H,15,16).
What are the key properties of diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate?
diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate has a molecular weight of 299.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate is sourced from PubChem (CID 14132850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).