2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

C7H11NO2 — CID 46780474

IUPAC2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILES[2H]C1CC=C(C(=O)O)C([2H])N1C([2H])([2H])[2H]
InChIInChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/i1D3,4D,5D
InChIKeyDNJFTXKSFAMXQF-CLHTXULSSA-N
MW146.20 g/mol
LogP0.33
Rot. Bonds2

About 2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 46780474) has the molecular formula C7H11NO2 and a molecular weight of 146.20 g/mol. Its IUPAC name is 2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID46780474
Molecular FormulaC7H11NO2
Molecular Weight146.20 g/mol
Exact Mass146.11
IUPAC Name2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILES[2H]C1CC=C(C(=O)O)C([2H])N1C([2H])([2H])[2H]
InChIInChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/i1D3,4D,5D
InChIKeyDNJFTXKSFAMXQF-CLHTXULSSA-N
XLogP0.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 46780474) is 2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is [2H]C1CC=C(C(=O)O)C([2H])N1C([2H])([2H])[2H].
What is the InChIKey of 2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is DNJFTXKSFAMXQF-CLHTXULSSA-N. The full InChI is InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/i1D3,4D,5D.
What are the key properties of 2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 146.20 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dideuterio-1-(trideuteriomethyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 46780474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).