methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate

C25H31NO5SSi — CID 44521581

IUPACmethyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC=O)/C(=C(/C)[Si](C)(C)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H31NO5SSi/c1-18-11-13-20(14-12-18)32(29,30)26-17-23(22(15-16-27)24(26)25(28)31-3)19(2)33(4,5)21-9-7-6-8-10-21/h6-14,16,22,24H,15,17H2,1-5H3/b23-19-/t22-,24-/m0/s1
InChIKeyHWMKVLZUNBUWQG-GTZAOEHJSA-N
MW485.68 g/mol
LogP3.22
Rot. Bonds7

About methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate

methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate (PubChem CID 44521581) has the molecular formula C25H31NO5SSi and a molecular weight of 485.68 g/mol. Its IUPAC name is methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate
PubChem CID44521581
Molecular FormulaC25H31NO5SSi
Molecular Weight485.68 g/mol
Exact Mass485.17
IUPAC Namemethyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC=O)/C(=C(/C)[Si](C)(C)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H31NO5SSi/c1-18-11-13-20(14-12-18)32(29,30)26-17-23(22(15-16-27)24(26)25(28)31-3)19(2)33(4,5)21-9-7-6-8-10-21/h6-14,16,22,24H,15,17H2,1-5H3/b23-19-/t22-,24-/m0/s1
InChIKeyHWMKVLZUNBUWQG-GTZAOEHJSA-N
XLogP3.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
Methyl 1-(p-tolylsulfonyl)-4-(p-tolylsulfonyloxy)pyrrolidine-2-carboxylate
CID 496483
methyl (2S,4S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46185542
methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135039084
methyl (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylselanylpyrrolidine-2-carboxylate
CID 391519
ethyl (2S,4S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 18714245
ethyl (2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 57174490

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate (CID 44521581) is methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](CC=O)/C(=C(/C)[Si](C)(C)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate?
The InChIKey is HWMKVLZUNBUWQG-GTZAOEHJSA-N. The full InChI is InChI=1S/C25H31NO5SSi/c1-18-11-13-20(14-12-18)32(29,30)26-17-23(22(15-16-27)24(26)25(28)31-3)19(2)33(4,5)21-9-7-6-8-10-21/h6-14,16,22,24H,15,17H2,1-5H3/b23-19-/t22-,24-/m0/s1.
What are the key properties of methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate?
methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate has a molecular weight of 485.68 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44521581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).