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

C16H21NO5S — CID 139927930

IUPACethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](CC)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO5S/c1-4-12-10-14(18)17(15(12)16(19)22-5-2)23(20,21)13-8-6-11(3)7-9-13/h6-9,12,15H,4-5,10H2,1-3H3/t12-,15+/m1/s1
InChIKeyIZVSSKOQOGBATF-DOMZBBRYSA-N
MW339.41 g/mol
LogP1.87
Rot. Bonds5

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

ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 139927930) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
PubChem CID139927930
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nameethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](CC)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO5S/c1-4-12-10-14(18)17(15(12)16(19)22-5-2)23(20,21)13-8-6-11(3)7-9-13/h6-9,12,15H,4-5,10H2,1-3H3/t12-,15+/m1/s1
InChIKeyIZVSSKOQOGBATF-DOMZBBRYSA-N
XLogP1.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
trans-4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 6930803
(3R,5S)-5-(methoxycarbonyl)-1-acetylpyrrolidin-3-yl 4-methylbenzenesulfonate
CID 13384604
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
5-(2-Ethoxy-2-oxoethylamino)-2-(4-methylphenyl sulfonamido)-5-oxopentanoic acid
CID 238657
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2497263
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (CID 139927930) is ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](CC)CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IZVSSKOQOGBATF-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-4-12-10-14(18)17(15(12)16(19)22-5-2)23(20,21)13-8-6-11(3)7-9-13/h6-9,12,15H,4-5,10H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 139927930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).