diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate

C25H26FNO6S — CID 102527736

IUPACdiethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
SMILESC#C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26FNO6S/c1-5-20-16-25(23(28)32-6-2,24(29)33-7-3)22(18-10-12-19(26)13-11-18)27(20)34(30,31)21-14-8-17(4)9-15-21/h1,8-15,20,22H,6-7,16H2,2-4H3/t20-,22+/m1/s1
InChIKeyYIKZPUWUECAFQB-IRLDBZIGSA-N
MW487.55 g/mol
LogP3.38
Rot. Bonds7

About diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate

diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate (PubChem CID 102527736) has the molecular formula C25H26FNO6S and a molecular weight of 487.55 g/mol. Its IUPAC name is diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
PubChem CID102527736
Molecular FormulaC25H26FNO6S
Molecular Weight487.55 g/mol
Exact Mass487.15
IUPAC Namediethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
SMILESC#C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26FNO6S/c1-5-20-16-25(23(28)32-6-2,24(29)33-7-3)22(18-10-12-19(26)13-11-18)27(20)34(30,31)21-14-8-17(4)9-15-21/h1,8-15,20,22H,6-7,16H2,2-4H3/t20-,22+/m1/s1
InChIKeyYIKZPUWUECAFQB-IRLDBZIGSA-N
XLogP3.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 6610051
ethyl 2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747527
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
Diethyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659122
tert-butyl (6S,6aS)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
CID 72190327
Diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 102409788
diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 134961382
tert-butyl (6S,6aR)-6-(4-fluorophenyl)-5-(4-methylphenyl)sulfonyl-4,6-dihydro-1H-thieno[3,4-c]pyrrole-6a-carboxylate
CID 154712455
ethyl 2-(2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
CID 73758094
3-[5-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]butanoic acid
CID 22250457
3-[5-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pentanoic acid
CID 22250474
(2RS,5SR)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid
CID 22250477

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate (CID 102527736) is diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate is C#C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
The InChIKey is YIKZPUWUECAFQB-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H26FNO6S/c1-5-20-16-25(23(28)32-6-2,24(29)33-7-3)22(18-10-12-19(26)13-11-18)27(20)34(30,31)21-14-8-17(4)9-15-21/h1,8-15,20,22H,6-7,16H2,2-4H3/t20-,22+/m1/s1.
What are the key properties of diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate?
diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate has a molecular weight of 487.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 102527736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).