3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one

C9H17NO2 — CID 54001881

IUPAC3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])N(O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)C1([2H])[2H]
InChIInChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2
InChIKeyKMEUSKGEUADGET-NMRSHPDNSA-N
MW187.34 g/mol
LogP1.60
Rot. Bonds4

About 3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one

3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one (PubChem CID 54001881) has the molecular formula C9H17NO2 and a molecular weight of 187.34 g/mol. Its IUPAC name is 3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one.

Molecular Properties

Compound Name3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one
PubChem CID54001881
Molecular FormulaC9H17NO2
Molecular Weight187.34 g/mol
Exact Mass187.23
IUPAC Name3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])N(O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)C1([2H])[2H]
InChIInChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2
InChIKeyKMEUSKGEUADGET-NMRSHPDNSA-N
XLogP1.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one?
The IUPAC name of 3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one (CID 54001881) is 3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one.
What is the SMILES notation for 3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one?
The canonical SMILES for 3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])N(O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)C1([2H])[2H].
What is the InChIKey of 3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one?
The InChIKey is KMEUSKGEUADGET-NMRSHPDNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2.
What are the key properties of 3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one?
3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one has a molecular weight of 187.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetradeuterio-1-hydroxy-2,2,6,6-tetrakis(trideuteriomethyl)piperidin-4-one is sourced from PubChem (CID 54001881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).