tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C28H37F3N4O6SSi — CID 57462141

IUPACtert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)n1COCC[Si](C)(C)C
InChIInChI=1S/C28H37F3N4O6SSi/c1-27(2,3)40-26(36)34-11-7-8-23(34)25-33-17-24(35(25)18-39-12-13-43(4,5)6)20-14-19-9-10-21(15-22(19)32-16-20)41-42(37,38)28(29,30)31/h9-10,14-17,23H,7-8,11-13,18H2,1-6H3/t23-/m0/s1
InChIKeyWFFPJBSNWCTRKW-QHCPKHFHSA-N
MW642.77 g/mol
LogP6.71
Rot. Bonds9

About tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57462141) has the molecular formula C28H37F3N4O6SSi and a molecular weight of 642.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID57462141
Molecular FormulaC28H37F3N4O6SSi
Molecular Weight642.77 g/mol
Exact Mass642.22
IUPAC Nametert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)n1COCC[Si](C)(C)C
InChIInChI=1S/C28H37F3N4O6SSi/c1-27(2,3)40-26(36)34-11-7-8-23(34)25-33-17-24(35(25)18-39-12-13-43(4,5)6)20-14-19-9-10-21(15-22(19)32-16-20)41-42(37,38)28(29,30)31/h9-10,14-17,23H,7-8,11-13,18H2,1-6H3/t23-/m0/s1
InChIKeyWFFPJBSNWCTRKW-QHCPKHFHSA-N
XLogP6.71
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 57462141) is tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WFFPJBSNWCTRKW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37F3N4O6SSi/c1-27(2,3)40-26(36)34-11-7-8-23(34)25-33-17-24(35(25)18-39-12-13-43(4,5)6)20-14-19-9-10-21(15-22(19)32-16-20)41-42(37,38)28(29,30)31/h9-10,14-17,23H,7-8,11-13,18H2,1-6H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 642.77 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57462141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).