methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate

C16H21NO5S — CID 177217636

IUPACmethyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(C)(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO5S/c1-11-5-7-13(8-6-11)23(20,21)17-12(9-14(18)22-4)10-16(2,3)15(17)19/h5-8,12H,9-10H2,1-4H3
InChIKeySEJOCGHBBISDEL-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate

methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate (PubChem CID 177217636) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate
PubChem CID177217636
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namemethyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(C)(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO5S/c1-11-5-7-13(8-6-11)23(20,21)17-12(9-14(18)22-4)10-16(2,3)15(17)19/h5-8,12H,9-10H2,1-4H3
InChIKeySEJOCGHBBISDEL-UHFFFAOYSA-N
XLogP1.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

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
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
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
Methyl 2-(5-oxo-6-tosyl-6-azaspiro[3.4]octan-7-yl)acetate
CID 177217633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate (CID 177217636) is methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate is COC(=O)CC1CC(C)(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate?
The InChIKey is SEJOCGHBBISDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11-5-7-13(8-6-11)23(20,21)17-12(9-14(18)22-4)10-16(2,3)15(17)19/h5-8,12H,9-10H2,1-4H3.
What are the key properties of methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate?
methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate has a molecular weight of 339.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,4-dimethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 177217636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).