tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

C12H18F3NO5S — CID 118897319

IUPACtert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F3NO5S/c1-8-7-9(21-22(18,19)12(13,14)15)5-6-16(8)10(17)20-11(2,3)4/h5,8H,6-7H2,1-4H3/t8-/m1/s1
InChIKeyCOWVSHYGRCIMEK-MRVPVSSYSA-N
MW345.34 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118897319) has the molecular formula C12H18F3NO5S and a molecular weight of 345.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118897319
Molecular FormulaC12H18F3NO5S
Molecular Weight345.34 g/mol
Exact Mass345.09
IUPAC Nametert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F3NO5S/c1-8-7-9(21-22(18,19)12(13,14)15)5-6-16(8)10(17)20-11(2,3)4/h5,8H,6-7H2,1-4H3/t8-/m1/s1
InChIKeyCOWVSHYGRCIMEK-MRVPVSSYSA-N
XLogP2.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 90420493
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
1-O-tert-butyl 2-O-methyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 118235782
tert-butyl (2S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-4-(6-amino-4-methylpyridazin-3-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (6S)-6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165105767
[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 146168056
tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
CID 172608101
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
CID 158789549
tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 170908019
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140795891

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118897319) is tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is COWVSHYGRCIMEK-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18F3NO5S/c1-8-7-9(21-22(18,19)12(13,14)15)5-6-16(8)10(17)20-11(2,3)4/h5,8H,6-7H2,1-4H3/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 345.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118897319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).