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

C14H17NO5S — CID 86056376

IUPAC[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO5S/c1-10-3-6-13(7-4-10)21(18,19)15-12(5-8-14(15)17)9-20-11(2)16/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyFLFWYUHDYGBBPL-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.24
Rot. Bonds4

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

[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate (PubChem CID 86056376) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate
PubChem CID86056376
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO5S/c1-10-3-6-13(7-4-10)21(18,19)15-12(5-8-14(15)17)9-20-11(2)16/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyFLFWYUHDYGBBPL-UHFFFAOYSA-N
XLogP1.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl 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

Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
(3R,5S)-5-(methoxycarbonyl)-1-acetylpyrrolidin-3-yl 4-methylbenzenesulfonate
CID 13384604
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
5-(2-Ethoxy-2-oxoethylamino)-2-(4-methylphenyl sulfonamido)-5-oxopentanoic acid
CID 238657
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2497263
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
methyl (2S)-1-(4-methylbenzenesulfonyl)-4-oxopyrrolidine-2-carboxylate
CID 44576563
methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate
CID 44576615
[(2R)-5-Oxopyrrolidin-2-yl]methyl 4-methylbenzene-1-sulfonate
CID 13306710
1-((4-Methylphenyl)sulfonyl)-5-oxoproline
CID 89558
(5-Oxopyrrolidin-2-yl)methyl 4-methylbenzene-1-sulfonate
CID 281460

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate (CID 86056376) is [1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate is CC(=O)OCC1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate?
The InChIKey is FLFWYUHDYGBBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-3-6-13(7-4-10)21(18,19)15-12(5-8-14(15)17)9-20-11(2)16/h3-4,6-7,12H,5,8-9H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate?
[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate has a molecular weight of 311.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 86056376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).