3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate

C18H21NO9S — CID 134948142

IUPAC3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H21NO9S/c1-5-28-15(21)13-10-14(20)19(18(13,16(22)26-3)17(23)27-4)29(24,25)12-8-6-11(2)7-9-12/h6-9,13H,5,10H2,1-4H3/t13-/m0/s1
InChIKeyLEJIJBAXLUUHCK-ZDUSSCGKSA-N
MW427.43 g/mol
LogP0.18
Rot. Bonds6

About 3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate

3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate (PubChem CID 134948142) has the molecular formula C18H21NO9S and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate
PubChem CID134948142
Molecular FormulaC18H21NO9S
Molecular Weight427.43 g/mol
Exact Mass427.09
IUPAC Name3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H21NO9S/c1-5-28-15(21)13-10-14(20)19(18(13,16(22)26-3)17(23)27-4)29(24,25)12-8-6-11(2)7-9-12/h6-9,13H,5,10H2,1-4H3/t13-/m0/s1
InChIKeyLEJIJBAXLUUHCK-ZDUSSCGKSA-N
XLogP0.18
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonyl-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 56840316
2-O-ethyl 3-O-methyl (2S,3R)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 100992635
2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 100992636
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
(2R,3S)-2-methoxycarbonyl-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 168306376
Ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 57067836
ethyl (2S)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 70094339
ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 139927930
Ethyl 5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 13024901
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
dimethyl (2R,3R,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525266

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate?
The IUPAC name of 3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate (CID 134948142) is 3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate?
The canonical SMILES for 3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate is CCOC(=O)[C@@H]1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate?
The InChIKey is LEJIJBAXLUUHCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO9S/c1-5-28-15(21)13-10-14(20)19(18(13,16(22)26-3)17(23)27-4)29(24,25)12-8-6-11(2)7-9-12/h6-9,13H,5,10H2,1-4H3/t13-/m0/s1.
What are the key properties of 3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate?
3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate has a molecular weight of 427.43 g/mol, XLogP of 0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate is sourced from PubChem (CID 134948142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).