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

C22H30F3NO7SSi — CID 133082007

IUPAC1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCC[Si](CC)(CC)C1CN(C(=O)OCc2ccccc2)CC(C(=O)OC)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H30F3NO7SSi/c1-5-35(6-2,7-3)18-14-26(21(28)32-15-16-11-9-8-10-12-16)13-17(20(27)31-4)19(18)33-34(29,30)22(23,24)25/h8-12,18H,5-7,13-15H2,1-4H3
InChIKeyQCRQHHOOZYNEAZ-UHFFFAOYSA-N
MW537.63 g/mol
LogP4.81
Rot. Bonds9

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

1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 133082007) has the molecular formula C22H30F3NO7SSi and a molecular weight of 537.63 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID133082007
Molecular FormulaC22H30F3NO7SSi
Molecular Weight537.63 g/mol
Exact Mass537.15
IUPAC Name1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCC[Si](CC)(CC)C1CN(C(=O)OCc2ccccc2)CC(C(=O)OC)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H30F3NO7SSi/c1-5-35(6-2,7-3)18-14-26(21(28)32-15-16-11-9-8-10-12-16)13-17(20(27)31-4)19(18)33-34(29,30)22(23,24)25/h8-12,18H,5-7,13-15H2,1-4H3
InChIKeyQCRQHHOOZYNEAZ-UHFFFAOYSA-N
XLogP4.81
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 46198222
Benzyl 4-(trifluoromethylsulfonyloxy)-3-(trimethylsilyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 122374950
Trifluoromethanesulfonic acid (2S,3R)-N-(Benzyloxycarbonyl)-2-methyl-3-(triisopropylsiloxy)-1,2,3,4-tetrahydropyridin-6-yl ester
CID 10697944
Trifluoromethanesulfonic acid N-(Benzyloxycarbonyl)-2-(triisopropylsiloxymethyl)-1,2,3,4-tetrahydropyridin-6-yl ester
CID 10745271
Phenylmethyl 3,6-dihydro-2-propyl-4-(((trifluoromethyl)sulfonyl)oxy)-1(2H)-pyridinecarboxylate
CID 11112299
benzyl (2R)-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11235116
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
benzyl 3-methyl-3-(triethylsilyl)-4-(((trifluoromethyl)sulfonyl)oxy)-3,6-dihydropyridine-1(2H)-carboxylate
CID 133082017
benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134931934
(4-Methoxycarbonylphenyl)methyl 3-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
CID 162408645
4-[[3-Methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carbonyl]oxymethyl]benzoic acid
CID 162408646

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 133082007) is 1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CC[Si](CC)(CC)C1CN(C(=O)OCc2ccccc2)CC(C(=O)OC)=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is QCRQHHOOZYNEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO7SSi/c1-5-35(6-2,7-3)18-14-26(21(28)32-15-16-11-9-8-10-12-16)13-17(20(27)31-4)19(18)33-34(29,30)22(23,24)25/h8-12,18H,5-7,13-15H2,1-4H3.
What are the key properties of 1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-methyl 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 537.63 g/mol, XLogP of 4.81, 9 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 3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 133082007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).