tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate

C16H18F3NO5S — CID 59682332

IUPACtert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1c1ccccc1
InChIInChI=1S/C16H18F3NO5S/c1-15(2,3)24-14(21)20-10-12(25-26(22,23)16(17,18)19)9-13(20)11-7-5-4-6-8-11/h4-9,13H,10H2,1-3H3/t13-/m0/s1
InChIKeyZOOIISWGQHRVGL-ZDUSSCGKSA-N
MW393.38 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 59682332) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
PubChem CID59682332
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Nametert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1c1ccccc1
InChIInChI=1S/C16H18F3NO5S/c1-15(2,3)24-14(21)20-10-12(25-26(22,23)16(17,18)19)9-13(20)11-7-5-4-6-8-11/h4-9,13H,10H2,1-3H3/t13-/m0/s1
InChIKeyZOOIISWGQHRVGL-ZDUSSCGKSA-N
XLogP3.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (CID 59682332) is tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is ZOOIISWGQHRVGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c1-15(2,3)24-14(21)20-10-12(25-26(22,23)16(17,18)19)9-13(20)11-7-5-4-6-8-11/h4-9,13H,10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 393.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-phenyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 59682332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).