1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C24H34F3NO8SSi — CID 87063856

IUPAC1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H34F3NO8SSi/c1-7-33-21(29)19-14-28(22(30)34-15-17-11-9-8-10-12-17)18(16-35-38(5,6)23(2,3)4)13-20(19)36-37(31,32)24(25,26)27/h8-12,18H,7,13-16H2,1-6H3
InChIKeyJSZDXIBAJZUUNZ-UHFFFAOYSA-N
MW581.68 g/mol
LogP5.10
Rot. Bonds9

About 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 87063856) has the molecular formula C24H34F3NO8SSi and a molecular weight of 581.68 g/mol. Its IUPAC name is 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID87063856
Molecular FormulaC24H34F3NO8SSi
Molecular Weight581.68 g/mol
Exact Mass581.17
IUPAC Name1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H34F3NO8SSi/c1-7-33-21(29)19-14-28(22(30)34-15-17-11-9-8-10-12-17)18(16-35-38(5,6)23(2,3)4)13-20(19)36-37(31,32)24(25,26)27/h8-12,18H,7,13-16H2,1-6H3
InChIKeyJSZDXIBAJZUUNZ-UHFFFAOYSA-N
XLogP5.10
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 87063856) is 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is JSZDXIBAJZUUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3NO8SSi/c1-7-33-21(29)19-14-28(22(30)34-15-17-11-9-8-10-12-17)18(16-35-38(5,6)23(2,3)4)13-20(19)36-37(31,32)24(25,26)27/h8-12,18H,7,13-16H2,1-6H3.
What are the key properties of 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 581.68 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 87063856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).