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

C16H16F3NO7S — CID 59255989

IUPAC1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H16F3NO7S/c1-25-14(21)12-9-20(15(22)26-10-11-5-3-2-4-6-11)8-7-13(12)27-28(23,24)16(17,18)19/h2-6H,7-10H2,1H3
InChIKeyBYOAIUZXXASYRB-UHFFFAOYSA-N
MW423.37 g/mol
LogP2.32
Rot. Bonds5

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

1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 59255989) has the molecular formula C16H16F3NO7S and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID59255989
Molecular FormulaC16H16F3NO7S
Molecular Weight423.37 g/mol
Exact Mass423.06
IUPAC Name1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H16F3NO7S/c1-25-14(21)12-9-20(15(22)26-10-11-5-3-2-4-6-11)8-7-13(12)27-28(23,24)16(17,18)19/h2-6H,7-10H2,1H3
InChIKeyBYOAIUZXXASYRB-UHFFFAOYSA-N
XLogP2.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 59255989) is 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is BYOAIUZXXASYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO7S/c1-25-14(21)12-9-20(15(22)26-10-11-5-3-2-4-6-11)8-7-13(12)27-28(23,24)16(17,18)19/h2-6H,7-10H2,1H3.
What are the key properties of 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 423.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 59255989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).