methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate

C23H24F3NO4S — CID 134951860

IUPACmethyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3NO4S/c1-15-4-10-20(11-5-15)32(29,30)27-13-18(12-22(28)31-3)21(14-27)16(2)17-6-8-19(9-7-17)23(24,25)26/h4-11,18H,12-14H2,1-3H3/b21-16-/t18-/m0/s1
InChIKeyRBPFOGGXYODYPQ-RWZYYMRUSA-N
MW467.51 g/mol
LogP4.67
Rot. Bonds5

About methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate

methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate (PubChem CID 134951860) has the molecular formula C23H24F3NO4S and a molecular weight of 467.51 g/mol. Its IUPAC name is methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate
PubChem CID134951860
Molecular FormulaC23H24F3NO4S
Molecular Weight467.51 g/mol
Exact Mass467.14
IUPAC Namemethyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3NO4S/c1-15-4-10-20(11-5-15)32(29,30)27-13-18(12-22(28)31-3)21(14-27)16(2)17-6-8-19(9-7-17)23(24,25)26/h4-11,18H,12-14H2,1-3H3/b21-16-/t18-/m0/s1
InChIKeyRBPFOGGXYODYPQ-RWZYYMRUSA-N
XLogP4.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate with MolForge

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Related Compounds

methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134949133
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 162408757
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 177849965
Ethyl 4-(N-{[4-(trifluoromethyl)phenyl]methyl}4-(propan-2-YL)benzenesulfonamido)butanoate
CID 4171325
Ethyl 4-(N-{[4-(trifluoromethyl)phenyl]methyl}4-tert-butylbenzenesulfonamido)butanoate
CID 4171326
Methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate
CID 58713315
trans-3-(4-{[Methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-methyl}-cyclohexyl)-propionic acid methyl ester
CID 69285968
(2RS,5SR)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid methyl ester
CID 69596717
(2R,5S)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid methyl ester
CID 69596791
methyl 3-[(2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoate
CID 69596795
4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 159280628
ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 171633674

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate (CID 134951860) is methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate is COC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate?
The InChIKey is RBPFOGGXYODYPQ-RWZYYMRUSA-N. The full InChI is InChI=1S/C23H24F3NO4S/c1-15-4-10-20(11-5-15)32(29,30)27-13-18(12-22(28)31-3)21(14-27)16(2)17-6-8-19(9-7-17)23(24,25)26/h4-11,18H,12-14H2,1-3H3/b21-16-/t18-/m0/s1.
What are the key properties of methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate?
methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate has a molecular weight of 467.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 134951860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).