methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate

C18H25NO5S — CID 177217677

IUPACmethyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(C(C)(C)C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO5S/c1-12-6-8-14(9-7-12)25(22,23)19-13(11-16(20)24-5)10-15(17(19)21)18(2,3)4/h6-9,13,15H,10-11H2,1-5H3
InChIKeyLDPLRBRRSFZQMD-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.51
Rot. Bonds4

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

methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate (PubChem CID 177217677) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate
PubChem CID177217677
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Namemethyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(C(C)(C)C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO5S/c1-12-6-8-14(9-7-12)25(22,23)19-13(11-16(20)24-5)10-15(17(19)21)18(2,3)4/h6-9,13,15H,10-11H2,1-5H3
InChIKeyLDPLRBRRSFZQMD-UHFFFAOYSA-N
XLogP2.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate (CID 177217677) is methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate is COC(=O)CC1CC(C(C)(C)C)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate?
The InChIKey is LDPLRBRRSFZQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-12-6-8-14(9-7-12)25(22,23)19-13(11-16(20)24-5)10-15(17(19)21)18(2,3)4/h6-9,13,15H,10-11H2,1-5H3.
What are the key properties of methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate?
methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate has a molecular weight of 367.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-tert-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 177217677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).