tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C34H41F3N4O6SSi — CID 57462117

IUPACtert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)nc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C34H41F3N4O6SSi/c1-33(2,3)46-32(42)40-15-7-8-29(40)31-39-21-30(41(31)22-45-16-17-49(4,5)6)26-12-14-28(38-20-26)25-10-9-24-19-27(13-11-23(24)18-25)47-48(43,44)34(35,36)37/h9-14,18-21,29H,7-8,15-17,22H2,1-6H3/t29-/m0/s1
InChIKeyQCCUGGSBMVMNET-LJAQVGFWSA-N
MW718.87 g/mol
LogP8.38
Rot. Bonds10

About tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57462117) has the molecular formula C34H41F3N4O6SSi and a molecular weight of 718.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID57462117
Molecular FormulaC34H41F3N4O6SSi
Molecular Weight718.87 g/mol
Exact Mass718.25
IUPAC Nametert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)nc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C34H41F3N4O6SSi/c1-33(2,3)46-32(42)40-15-7-8-29(40)31-39-21-30(41(31)22-45-16-17-49(4,5)6)26-12-14-28(38-20-26)25-10-9-24-19-27(13-11-23(24)18-25)47-48(43,44)34(35,36)37/h9-14,18-21,29H,7-8,15-17,22H2,1-6H3/t29-/m0/s1
InChIKeyQCCUGGSBMVMNET-LJAQVGFWSA-N
XLogP8.38
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 58.38
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-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 57462117) is tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)nc2)n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is QCCUGGSBMVMNET-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H41F3N4O6SSi/c1-33(2,3)46-32(42)40-15-7-8-29(40)31-39-21-30(41(31)22-45-16-17-49(4,5)6)26-12-14-28(38-20-26)25-10-9-24-19-27(13-11-23(24)18-25)47-48(43,44)34(35,36)37/h9-14,18-21,29H,7-8,15-17,22H2,1-6H3/t29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 718.87 g/mol, XLogP of 8.38, 10 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-[6-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57462117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).