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

C20H28F3NO6SSi — CID 46198222

IUPACbenzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H28F3NO6SSi/c1-19(2,3)32(4,5)29-14-16-11-17(30-31(26,27)20(21,22)23)12-24(16)18(25)28-13-15-9-7-6-8-10-15/h6-11,16H,12-14H2,1-5H3/t16-/m0/s1
InChIKeySYVXAFDOGUFJJL-INIZCTEOSA-N
MW495.59 g/mol
LogP4.78
Rot. Bonds7

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

benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 46198222) has the molecular formula C20H28F3NO6SSi and a molecular weight of 495.59 g/mol. Its IUPAC name is benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
PubChem CID46198222
Molecular FormulaC20H28F3NO6SSi
Molecular Weight495.59 g/mol
Exact Mass495.14
IUPAC Namebenzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H28F3NO6SSi/c1-19(2,3)32(4,5)29-14-16-11-17(30-31(26,27)20(21,22)23)12-24(16)18(25)28-13-15-9-7-6-8-10-15/h6-11,16H,12-14H2,1-5H3/t16-/m0/s1
InChIKeySYVXAFDOGUFJJL-INIZCTEOSA-N
XLogP4.78
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.78
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 benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (CID 46198222) is benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)[Si](C)(C)OC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is SYVXAFDOGUFJJL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28F3NO6SSi/c1-19(2,3)32(4,5)29-14-16-11-17(30-31(26,27)20(21,22)23)12-24(16)18(25)28-13-15-9-7-6-8-10-15/h6-11,16H,12-14H2,1-5H3/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 495.59 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 46198222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).