ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate

C20H23NO4S — CID 59988940

IUPACethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-12,18-19H,3,13-14H2,1-2H3
InChIKeyFRGHOBGEWQNDMP-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.31
Rot. Bonds5

About ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate (PubChem CID 59988940) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
PubChem CID59988940
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-12,18-19H,3,13-14H2,1-2H3
InChIKeyFRGHOBGEWQNDMP-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.31
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
(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263551
(2S,5R)-5-ethyl-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263572
(2S,5R)-5-butyl-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263573
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate (CID 59988940) is ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is FRGHOBGEWQNDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-25-20(22)18-13-14-21(19(18)16-7-5-4-6-8-16)26(23,24)17-11-9-15(2)10-12-17/h4-12,18-19H,3,13-14H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 59988940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).