methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate

C20H20F3N3O7S — CID 171785679

IUPACmethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CC=C(OS(=O)(=O)C(F)(F)F)CC3=O)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C20H20F3N3O7S/c1-31-19(28)12-2-3-15-16(8-12)26(10-14-5-7-32-14)17(24-15)11-25-6-4-13(9-18(25)27)33-34(29,30)20(21,22)23/h2-4,8,14H,5-7,9-11H2,1H3/t14-/m0/s1
InChIKeyFYVBTIPOWBTKII-AWEZNQCLSA-N
MW503.46 g/mol
LogP2.09
Rot. Bonds7

About methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 171785679) has the molecular formula C20H20F3N3O7S and a molecular weight of 503.46 g/mol. Its IUPAC name is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate
PubChem CID171785679
Molecular FormulaC20H20F3N3O7S
Molecular Weight503.46 g/mol
Exact Mass503.10
IUPAC Namemethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CC=C(OS(=O)(=O)C(F)(F)F)CC3=O)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C20H20F3N3O7S/c1-31-19(28)12-2-3-15-16(8-12)26(10-14-5-7-32-14)17(24-15)11-25-6-4-13(9-18(25)27)33-34(29,30)20(21,22)23/h2-4,8,14H,5-7,9-11H2,1H3/t14-/m0/s1
InChIKeyFYVBTIPOWBTKII-AWEZNQCLSA-N
XLogP2.09
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid
CID 175246837
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[(3S)-pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 166114178
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate
CID 167438664
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167652505
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
methyl 2-[[4-(6-bromo-2-pyridinyl)piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737734

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate (CID 171785679) is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CC=C(OS(=O)(=O)C(F)(F)F)CC3=O)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is FYVBTIPOWBTKII-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20F3N3O7S/c1-31-19(28)12-2-3-15-16(8-12)26(10-14-5-7-32-14)17(24-15)11-25-6-4-13(9-18(25)27)33-34(29,30)20(21,22)23/h2-4,8,14H,5-7,9-11H2,1H3/t14-/m0/s1.
What are the key properties of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate?
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 503.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[6-oxo-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridin-1-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 171785679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).