(2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C9H12F3NO5S — CID 88933111

IUPAC(2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)C[C@H](C)N1C(=O)O
InChIInChI=1S/C9H12F3NO5S/c1-5-3-7(4-6(2)13(5)8(14)15)18-19(16,17)9(10,11)12/h3,5-6H,4H2,1-2H3,(H,14,15)/t5-,6-/m0/s1
InChIKeyPIOOJOVLKCLEJF-WDSKDSINSA-N
MW303.26 g/mol
LogP1.90
Rot. Bonds2

About (2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

(2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 88933111) has the molecular formula C9H12F3NO5S and a molecular weight of 303.26 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID88933111
Molecular FormulaC9H12F3NO5S
Molecular Weight303.26 g/mol
Exact Mass303.04
IUPAC Name(2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)C[C@H](C)N1C(=O)O
InChIInChI=1S/C9H12F3NO5S/c1-5-3-7(4-6(2)13(5)8(14)15)18-19(16,17)9(10,11)12/h3,5-6H,4H2,1-2H3,(H,14,15)/t5-,6-/m0/s1
InChIKeyPIOOJOVLKCLEJF-WDSKDSINSA-N
XLogP1.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of (2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 88933111) is (2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is C[C@H]1C=C(OS(=O)(=O)C(F)(F)F)C[C@H](C)N1C(=O)O.
What is the InChIKey of (2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is PIOOJOVLKCLEJF-WDSKDSINSA-N. The full InChI is InChI=1S/C9H12F3NO5S/c1-5-3-7(4-6(2)13(5)8(14)15)18-19(16,17)9(10,11)12/h3,5-6H,4H2,1-2H3,(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
(2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 303.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dimethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 88933111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).