[1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate

C11H17F3N2O3 — CID 90879080

IUPAC[1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)C(=O)NCC1CCNCC1
InChIInChI=1S/C11H17F3N2O3/c1-7(19-10(18)11(12,13)14)9(17)16-6-8-2-4-15-5-3-8/h7-8,15H,2-6H2,1H3,(H,16,17)
InChIKeyXPHKDUQSMFQXOJ-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.60
Rot. Bonds4

About [1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate

[1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 90879080) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is [1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate
PubChem CID90879080
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name[1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)C(=O)NCC1CCNCC1
InChIInChI=1S/C11H17F3N2O3/c1-7(19-10(18)11(12,13)14)9(17)16-6-8-2-4-15-5-3-8/h7-8,15H,2-6H2,1H3,(H,16,17)
InChIKeyXPHKDUQSMFQXOJ-UHFFFAOYSA-N
XLogP0.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate (CID 90879080) is [1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)C(=O)NCC1CCNCC1.
What is the InChIKey of [1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is XPHKDUQSMFQXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-7(19-10(18)11(12,13)14)9(17)16-6-8-2-4-15-5-3-8/h7-8,15H,2-6H2,1H3,(H,16,17).
What are the key properties of [1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate?
[1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 282.26 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90879080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).