ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate

C20H29NO5S — CID 11844127

IUPACethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESCCCCCCC1CC(C(=O)OCC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H29NO5S/c1-4-6-7-8-9-16-14-18(20(23)26-5-2)19(22)21(16)27(24,25)17-12-10-15(3)11-13-17/h10-13,16,18H,4-9,14H2,1-3H3
InChIKeyUTRMMJXJRMASJH-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.43
Rot. Bonds9

About ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate

ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 11844127) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
PubChem CID11844127
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Nameethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESCCCCCCC1CC(C(=O)OCC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H29NO5S/c1-4-6-7-8-9-16-14-18(20(23)26-5-2)19(22)21(16)27(24,25)17-12-10-15(3)11-13-17/h10-13,16,18H,4-9,14H2,1-3H3
InChIKeyUTRMMJXJRMASJH-UHFFFAOYSA-N
XLogP3.43
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
CID 53384269
tert-butyl (3S)-1-(4-methylphenyl)sulfonyl-3-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]-2-oxopyrrolidine-3-carboxylate
CID 25034443
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate
CID 67865075
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(1-oxo-2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217629
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate (CID 11844127) is ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is CCCCCCC1CC(C(=O)OCC)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is UTRMMJXJRMASJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-4-6-7-8-9-16-14-18(20(23)26-5-2)19(22)21(16)27(24,25)17-12-10-15(3)11-13-17/h10-13,16,18H,4-9,14H2,1-3H3.
What are the key properties of ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate?
ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 395.52 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hexyl-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11844127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).