ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate

C21H25NO4S — CID 101045083

IUPACethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C
InChIInChI=1S/C21H25NO4S/c1-4-26-21(23)19-16(3)14-22(20(19)17-8-6-5-7-9-17)27(24,25)18-12-10-15(2)11-13-18/h5-13,16,19-20H,4,14H2,1-3H3/t16-,19-,20+/m0/s1
InChIKeyCPLMAPOCXVGKBQ-FFZOFVMBSA-N
MW387.50 g/mol
LogP3.56
Rot. Bonds5

About ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate

ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate (PubChem CID 101045083) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
PubChem CID101045083
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nameethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C
InChIInChI=1S/C21H25NO4S/c1-4-26-21(23)19-16(3)14-22(20(19)17-8-6-5-7-9-17)27(24,25)18-12-10-15(2)11-13-18/h5-13,16,19-20H,4,14H2,1-3H3/t16-,19-,20+/m0/s1
InChIKeyCPLMAPOCXVGKBQ-FFZOFVMBSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747423
ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610162
ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747443
ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate
CID 24747543
ethyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747552
methyl (2R,3R)-1-ethyl-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155517026
methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155543228
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
Ethyl 2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359106
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111
Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate (CID 101045083) is ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C.
What is the InChIKey of ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is CPLMAPOCXVGKBQ-FFZOFVMBSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-26-21(23)19-16(3)14-22(20(19)17-8-6-5-7-9-17)27(24,25)18-12-10-15(2)11-13-18/h5-13,16,19-20H,4,14H2,1-3H3/t16-,19-,20+/m0/s1.
What are the key properties of ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 101045083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).