methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate

C17H20FN3O5S — CID 90405786

IUPACmethyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
SMILESCOC(=O)COC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O5S/c1-20-9-16(19-11-20)27(23,24)21-7-14(12-3-5-13(18)6-4-12)15(8-21)26-10-17(22)25-2/h3-6,9,11,14-15H,7-8,10H2,1-2H3
InChIKeyHIPWRQJCDBZVOO-UHFFFAOYSA-N
MW397.43 g/mol
LogP0.91
Rot. Bonds6

About methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate

methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate (PubChem CID 90405786) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
PubChem CID90405786
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Namemethyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
SMILESCOC(=O)COC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O5S/c1-20-9-16(19-11-20)27(23,24)21-7-14(12-3-5-13(18)6-4-12)15(8-21)26-10-17(22)25-2/h3-6,9,11,14-15H,7-8,10H2,1-2H3
InChIKeyHIPWRQJCDBZVOO-UHFFFAOYSA-N
XLogP0.91
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate?
The IUPAC name of methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate (CID 90405786) is methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate is COC(=O)COC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccc(F)cc1.
What is the InChIKey of methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate?
The InChIKey is HIPWRQJCDBZVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-20-9-16(19-11-20)27(23,24)21-7-14(12-3-5-13(18)6-4-12)15(8-21)26-10-17(22)25-2/h3-6,9,11,14-15H,7-8,10H2,1-2H3.
What are the key properties of methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate?
methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate has a molecular weight of 397.43 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate is sourced from PubChem (CID 90405786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).