[(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate

C11H15F3N2O3 — CID 178118975

IUPAC[(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate
SMILESC/C=C(/OC(=O)C(F)(F)F)C(=O)NC1CCNCC1
InChIInChI=1S/C11H15F3N2O3/c1-2-8(19-10(18)11(12,13)14)9(17)16-7-3-5-15-6-4-7/h2,7,15H,3-6H2,1H3,(H,16,17)/b8-2+
InChIKeyPTSZUJZXAAYVDF-KRXBUXKQSA-N
MW280.25 g/mol
LogP0.86
Rot. Bonds3

About [(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate

[(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 178118975) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is [(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate
PubChem CID178118975
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name[(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate
SMILESC/C=C(/OC(=O)C(F)(F)F)C(=O)NC1CCNCC1
InChIInChI=1S/C11H15F3N2O3/c1-2-8(19-10(18)11(12,13)14)9(17)16-7-3-5-15-6-4-7/h2,7,15H,3-6H2,1H3,(H,16,17)/b8-2+
InChIKeyPTSZUJZXAAYVDF-KRXBUXKQSA-N
XLogP0.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate (CID 178118975) is [(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate is C/C=C(/OC(=O)C(F)(F)F)C(=O)NC1CCNCC1.
What is the InChIKey of [(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is PTSZUJZXAAYVDF-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-2-8(19-10(18)11(12,13)14)9(17)16-7-3-5-15-6-4-7/h2,7,15H,3-6H2,1H3,(H,16,17)/b8-2+.
What are the key properties of [(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate?
[(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 280.25 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-oxo-1-(piperidin-4-ylamino)but-2-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 178118975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).