ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate

C11H15F3N2O4 — CID 162548234

IUPACethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(NC(C)=O)C(=O)NCCC1C(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c1-3-20-9(19)10(16-6(2)17)7(11(12,13)14)4-5-15-8(10)18/h7H,3-5H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyWIHHWHTZOGSHDF-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.12
Rot. Bonds3

About ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate

ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate (PubChem CID 162548234) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate
PubChem CID162548234
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Nameethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(NC(C)=O)C(=O)NCCC1C(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c1-3-20-9(19)10(16-6(2)17)7(11(12,13)14)4-5-15-8(10)18/h7H,3-5H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyWIHHWHTZOGSHDF-UHFFFAOYSA-N
XLogP0.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate (CID 162548234) is ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate is CCOC(=O)C1(NC(C)=O)C(=O)NCCC1C(F)(F)F.
What is the InChIKey of ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate?
The InChIKey is WIHHWHTZOGSHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-3-20-9(19)10(16-6(2)17)7(11(12,13)14)4-5-15-8(10)18/h7H,3-5H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate?
ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate has a molecular weight of 296.25 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-2-oxo-4-(trifluoromethyl)piperidine-3-carboxylate is sourced from PubChem (CID 162548234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).