1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C16H16F3NO6S — CID 143641552

IUPAC1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OS(=O)C(F)(F)F)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H16F3NO6S/c1-24-14(21)12-9-20(8-7-13(12)26-27(23)16(17,18)19)15(22)25-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyJFZWPZLRHXZLJQ-UHFFFAOYSA-N
MW407.37 g/mol
LogP2.66
Rot. Bonds5

About 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 143641552) has the molecular formula C16H16F3NO6S and a molecular weight of 407.37 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID143641552
Molecular FormulaC16H16F3NO6S
Molecular Weight407.37 g/mol
Exact Mass407.07
IUPAC Name1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OS(=O)C(F)(F)F)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H16F3NO6S/c1-24-14(21)12-9-20(8-7-13(12)26-27(23)16(17,18)19)15(22)25-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyJFZWPZLRHXZLJQ-UHFFFAOYSA-N
XLogP2.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate with MolForge

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Related Compounds

1-(Benzyloxycarbonyl)-2-(trifluoromethylsulfonyloxy)-1,4,5,6-tetrahydropyridine
CID 10713858
Benzyl 4-(trifluoromethylsulfonyloxy)-3-(trimethylsilyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 122374950
Phenylmethyl 3,6-dihydro-2-propyl-4-(((trifluoromethyl)sulfonyl)oxy)-1(2H)-pyridinecarboxylate
CID 11112299
benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11234327
benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11235116
benzyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11245932
benzyl 2-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11291904
Trifluoromethanesulfonic acid N-(Benzyloxycarbonyl)-2-(propenyl)-1,2,3,4-tetrahydropyridin-6-yl ester
CID 11795561
benzyl 3-(triethylsilyl)-4-(((trifluoromethyl)sulfonyl)oxy)-3,6-dihydropyridine-1(2H)-carboxylate
CID 133081987
1-benzyl 3-methyl 5-methyl-5-(triethylsilyl)-4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1,3(2H)-dicarboxylate
CID 133081989
1-benzyl 3-methyl 5-(triethylsilyl)-4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1,3(2H)-dicarboxylate
CID 133082007
benzyl 3-methyl-3-(triethylsilyl)-4-(((trifluoromethyl)sulfonyl)oxy)-3,6-dihydropyridine-1(2H)-carboxylate
CID 133082017

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 143641552) is 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(OS(=O)C(F)(F)F)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is JFZWPZLRHXZLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO6S/c1-24-14(21)12-9-20(8-7-13(12)26-27(23)16(17,18)19)15(22)25-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 407.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 143641552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).