ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate

C21H23NO5S — CID 139050405

IUPACethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](c2ccccc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO5S/c1-4-27-20(24)21(3)18(16-8-6-5-7-9-16)14-19(23)22(21)28(25,26)17-12-10-15(2)11-13-17/h5-13,18H,4,14H2,1-3H3/t18-,21+/m1/s1
InChIKeyDGKASQAZKADMSS-NQIIRXRSSA-N
MW401.48 g/mol
LogP3.02
Rot. Bonds5

About ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate

ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate (PubChem CID 139050405) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
PubChem CID139050405
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](c2ccccc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO5S/c1-4-27-20(24)21(3)18(16-8-6-5-7-9-16)14-19(23)22(21)28(25,26)17-12-10-15(2)11-13-17/h5-13,18H,4,14H2,1-3H3/t18-,21+/m1/s1
InChIKeyDGKASQAZKADMSS-NQIIRXRSSA-N
XLogP3.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 56840316
diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134854445
ethyl (2S,3R,4R)-3-(2-ethoxy-2-oxoethyl)-4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 118220904
ethyl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 159369222
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 11406156
Methyl 2-(2-oxo-1-tosyl-1-azaspiro[4.5]decan-3-yl)acetate
CID 101246857
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
CID 102129989
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-[(E)-prop-1-enyl]pyrrolidine-2,2-dicarboxylate
CID 102129993
ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 134948141
methyl 2-((2R,3R)-5-oxo-3-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177823732
ethyl (2S,3R)-3-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177563967
Proline, 3-phenyl-1-(p-tolylsulfonyl)-
CID 18509047

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate (CID 139050405) is ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C)[C@@H](c2ccccc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is DGKASQAZKADMSS-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-4-27-20(24)21(3)18(16-8-6-5-7-9-16)14-19(23)22(21)28(25,26)17-12-10-15(2)11-13-17/h5-13,18H,4,14H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139050405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).