methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C25H24FNO5S — CID 90620477

IUPACmethyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc(-c2cccc(C)c2)cc1
InChIInChI=1S/C25H24FNO5S/c1-17-6-5-7-19(14-17)18-10-12-21(13-11-18)33(29,30)27-16-20(15-23(27)25(28)31-2)32-24-9-4-3-8-22(24)26/h3-14,20,23H,15-16H2,1-2H3
InChIKeyVWZGJBATLFJETH-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.18
Rot. Bonds6

About methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate

methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 90620477) has the molecular formula C25H24FNO5S and a molecular weight of 469.53 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID90620477
Molecular FormulaC25H24FNO5S
Molecular Weight469.53 g/mol
Exact Mass469.14
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc(-c2cccc(C)c2)cc1
InChIInChI=1S/C25H24FNO5S/c1-17-6-5-7-19(14-17)18-10-12-21(13-11-18)33(29,30)27-16-20(15-23(27)25(28)31-2)32-24-9-4-3-8-22(24)26/h3-14,20,23H,15-16H2,1-2H3
InChIKeyVWZGJBATLFJETH-UHFFFAOYSA-N
XLogP4.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 121143025
methyl 4-(2-fluorophenoxy)-1-(3-phenylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 90620484
methyl 1-(4-acetamidophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620428
methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate
CID 90620425
methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate
CID 90620167
methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 99875204
methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 129409990
methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875234
methyl 1-(3-chlorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620290
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875040
methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate
CID 90620467

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 90620477) is methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc(-c2cccc(C)c2)cc1.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is VWZGJBATLFJETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO5S/c1-17-6-5-7-19(14-17)18-10-12-21(13-11-18)33(29,30)27-16-20(15-23(27)25(28)31-2)32-24-9-4-3-8-22(24)26/h3-14,20,23H,15-16H2,1-2H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90620477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).