tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate

C27H34F3NO6SSi — CID 163225582

IUPACtert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34F3NO6SSi/c1-25(2,3)36-24(32)31-18-21(37-38(33,34)27(28,29)30)17-20(31)19-35-39(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-17,20H,18-19H2,1-6H3/t20-/m0/s1
InChIKeySDFPPQIAYKJOKK-FQEVSTJZSA-N
MW585.72 g/mol
LogP4.93
Rot. Bonds7

About tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 163225582) has the molecular formula C27H34F3NO6SSi and a molecular weight of 585.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
PubChem CID163225582
Molecular FormulaC27H34F3NO6SSi
Molecular Weight585.72 g/mol
Exact Mass585.18
IUPAC Nametert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34F3NO6SSi/c1-25(2,3)36-24(32)31-18-21(37-38(33,34)27(28,29)30)17-20(31)19-35-39(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-17,20H,18-19H2,1-6H3/t20-/m0/s1
InChIKeySDFPPQIAYKJOKK-FQEVSTJZSA-N
XLogP4.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.72
LogP ≤ 54.93
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 tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (CID 163225582) is tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is SDFPPQIAYKJOKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34F3NO6SSi/c1-25(2,3)36-24(32)31-18-21(37-38(33,34)27(28,29)30)17-20(31)19-35-39(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-17,20H,18-19H2,1-6H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 585.72 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 163225582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).