methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate

C20H21NO5S — CID 177217617

IUPACmethyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO5S/c1-14-8-10-17(11-9-14)27(24,25)21-16(13-19(22)26-2)12-18(20(21)23)15-6-4-3-5-7-15/h3-11,16,18H,12-13H2,1-2H3
InChIKeyJLGKTFOGZALZSE-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate

methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate (PubChem CID 177217617) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate
PubChem CID177217617
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO5S/c1-14-8-10-17(11-9-14)27(24,25)21-16(13-19(22)26-2)12-18(20(21)23)15-6-4-3-5-7-15/h3-11,16,18H,12-13H2,1-2H3
InChIKeyJLGKTFOGZALZSE-UHFFFAOYSA-N
XLogP2.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(3R)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 162659300
(3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 162660303
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
3-Benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15421468
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-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(1-oxo-2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate (CID 177217617) is methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate is COC(=O)CC1CC(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate?
The InChIKey is JLGKTFOGZALZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-8-10-17(11-9-14)27(24,25)21-16(13-19(22)26-2)12-18(20(21)23)15-6-4-3-5-7-15/h3-11,16,18H,12-13H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate has a molecular weight of 387.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)sulfonyl-5-oxo-4-phenylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 177217617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).