methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

C25H30F3NO6SSi — CID 102464718

IUPACmethyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C(OS(=O)(=O)C(F)(F)F)=CCC[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H30F3NO6SSi/c1-24(2,3)37(20-13-7-5-8-14-20,21-15-9-6-10-16-21)34-18-19-12-11-17-22(29(19)23(30)33-4)35-36(31,32)25(26,27)28/h5-10,13-17,19H,11-12,18H2,1-4H3/t19-/m0/s1
InChIKeyMDZKIZNMTIJVBW-IBGZPJMESA-N
MW557.66 g/mol
LogP4.50
Rot. Bonds7

About methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102464718) has the molecular formula C25H30F3NO6SSi and a molecular weight of 557.66 g/mol. Its IUPAC name is methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID102464718
Molecular FormulaC25H30F3NO6SSi
Molecular Weight557.66 g/mol
Exact Mass557.15
IUPAC Namemethyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C(OS(=O)(=O)C(F)(F)F)=CCC[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H30F3NO6SSi/c1-24(2,3)37(20-13-7-5-8-14-20,21-15-9-6-10-16-21)34-18-19-12-11-17-22(29(19)23(30)33-4)35-36(31,32)25(26,27)28/h5-10,13-17,19H,11-12,18H2,1-4H3/t19-/m0/s1
InChIKeyMDZKIZNMTIJVBW-IBGZPJMESA-N
XLogP4.50
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.50
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 102464718) is methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1C(OS(=O)(=O)C(F)(F)F)=CCC[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MDZKIZNMTIJVBW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30F3NO6SSi/c1-24(2,3)37(20-13-7-5-8-14-20,21-15-9-6-10-16-21)34-18-19-12-11-17-22(29(19)23(30)33-4)35-36(31,32)25(26,27)28/h5-10,13-17,19H,11-12,18H2,1-4H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 557.66 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102464718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).