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

C22H25NO5S — CID 177480922

IUPACethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](c2cccc(C)c2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO5S/c1-5-28-21(25)22(4)19(17-8-6-7-16(3)13-17)14-20(24)23(22)29(26,27)18-11-9-15(2)10-12-18/h6-13,19H,5,14H2,1-4H3/t19-,22+/m1/s1
InChIKeyKJTCDLZLIUFTNX-KNQAVFIVSA-N
MW415.51 g/mol
LogP3.33
Rot. Bonds5

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

ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 177480922) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
PubChem CID177480922
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Nameethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](c2cccc(C)c2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO5S/c1-5-28-21(25)22(4)19(17-8-6-7-16(3)13-17)14-20(24)23(22)29(26,27)18-11-9-15(2)10-12-18/h6-13,19H,5,14H2,1-4H3/t19-,22+/m1/s1
InChIKeyKJTCDLZLIUFTNX-KNQAVFIVSA-N
XLogP3.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177405996
dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 102129986
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate
CID 44604160
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 122368346
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 134918508
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
2,2-diethyl-3-(3-methylphenyl)cyclobutan-1-one
CID 81416308
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (CID 177480922) is ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C)[C@@H](c2cccc(C)c2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is KJTCDLZLIUFTNX-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-5-28-21(25)22(4)19(17-8-6-7-16(3)13-17)14-20(24)23(22)29(26,27)18-11-9-15(2)10-12-18/h6-13,19H,5,14H2,1-4H3/t19-,22+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.33, 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-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 177480922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).