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

C27H34F3NO6SSi — CID 175937754

IUPACbutyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCCCCOC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34F3NO6SSi/c1-5-6-17-35-25(32)31-19-22(37-38(33,34)27(28,29)30)18-21(31)20-36-39(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,18,21H,5-6,17,19-20H2,1-4H3/t21-/m0/s1
InChIKeyAMWILDACTSVKNR-NRFANRHFSA-N
MW585.72 g/mol
LogP4.93
Rot. Bonds10

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

butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 175937754) has the molecular formula C27H34F3NO6SSi and a molecular weight of 585.72 g/mol. Its IUPAC name is butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
PubChem CID175937754
Molecular FormulaC27H34F3NO6SSi
Molecular Weight585.72 g/mol
Exact Mass585.18
IUPAC Namebutyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCCCCOC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34F3NO6SSi/c1-5-6-17-35-25(32)31-19-22(37-38(33,34)27(28,29)30)18-21(31)20-36-39(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,18,21H,5-6,17,19-20H2,1-4H3/t21-/m0/s1
InChIKeyAMWILDACTSVKNR-NRFANRHFSA-N
XLogP4.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102464718
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 141674264
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 163225582
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate
CID 163246574
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 163246616
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
CID 173608471
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
CID 174056615
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
CID 174218614
[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate
CID 175438679
tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 176760350
2,2,2-trifluoroethyl N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
CID 11005148
methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11169240

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (CID 175937754) is butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is CCCCOC(=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 butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is AMWILDACTSVKNR-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34F3NO6SSi/c1-5-6-17-35-25(32)31-19-22(37-38(33,34)27(28,29)30)18-21(31)20-36-39(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,18,21H,5-6,17,19-20H2,1-4H3/t21-/m0/s1.
What are the key properties of butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
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, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 175937754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).