4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid

C22H30F3NO7SSi — CID 162408646

IUPAC4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid
SMILESCC[Si](CC)(CC)C1(C)CN(C(=O)OCc2ccc(C(=O)O)cc2)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H30F3NO7SSi/c1-5-35(6-2,7-3)21(4)15-26(13-12-18(21)33-34(30,31)22(23,24)25)20(29)32-14-16-8-10-17(11-9-16)19(27)28/h8-12H,5-7,13-15H2,1-4H3,(H,27,28)
InChIKeyOQSYKWRUAJYIMQ-UHFFFAOYSA-N
MW537.63 g/mol
LogP5.36
Rot. Bonds9

About 4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid

4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid (PubChem CID 162408646) has the molecular formula C22H30F3NO7SSi and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid
PubChem CID162408646
Molecular FormulaC22H30F3NO7SSi
Molecular Weight537.63 g/mol
Exact Mass537.15
IUPAC Name4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid
SMILESCC[Si](CC)(CC)C1(C)CN(C(=O)OCc2ccc(C(=O)O)cc2)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H30F3NO7SSi/c1-5-35(6-2,7-3)21(4)15-26(13-12-18(21)33-34(30,31)22(23,24)25)20(29)32-14-16-8-10-17(11-9-16)19(27)28/h8-12H,5-7,13-15H2,1-4H3,(H,27,28)
InChIKeyOQSYKWRUAJYIMQ-UHFFFAOYSA-N
XLogP5.36
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
CID 135075311
ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
CID 135076707
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl (5R)-5-methyl-6-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 178096761
benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 71304130
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
benzyl 4-fluoro-4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
CID 67401396
1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate
CID 86620197
1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
CID 175123877
benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 170005964
benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 125452006
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid (CID 162408646) is 4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid is CC[Si](CC)(CC)C1(C)CN(C(=O)OCc2ccc(C(=O)O)cc2)CC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid?
The InChIKey is OQSYKWRUAJYIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO7SSi/c1-5-35(6-2,7-3)21(4)15-26(13-12-18(21)33-34(30,31)22(23,24)25)20(29)32-14-16-8-10-17(11-9-16)19(27)28/h8-12H,5-7,13-15H2,1-4H3,(H,27,28).
What are the key properties of 4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid?
4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid has a molecular weight of 537.63 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid is sourced from PubChem (CID 162408646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).