ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate

C17H25NO4S — CID 134940525

IUPACethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate
SMILESCCOC(=O)CCCC1CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H25NO4S/c1-3-22-17(19)6-4-5-15-11-12-18(13-15)23(20,21)16-9-7-14(2)8-10-16/h7-10,15H,3-6,11-13H2,1-2H3
InChIKeyZDOAICXQFPTWRB-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.74
Rot. Bonds7

About ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate

ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate (PubChem CID 134940525) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate
PubChem CID134940525
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nameethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate
SMILESCCOC(=O)CCCC1CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H25NO4S/c1-3-22-17(19)6-4-5-15-11-12-18(13-15)23(20,21)16-9-7-14(2)8-10-16/h7-10,15H,3-6,11-13H2,1-2H3
InChIKeyZDOAICXQFPTWRB-UHFFFAOYSA-N
XLogP2.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
ethyl 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029736
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
[(3S,4S)-4-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 395281
[(3R,4S)-4-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 395282
6-[Methyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 236037
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 162408757
Ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162408956
Methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 164670399
(6-Fluoro-6-methylheptyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 176437260

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate?
The IUPAC name of ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate (CID 134940525) is ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate is CCOC(=O)CCCC1CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate?
The InChIKey is ZDOAICXQFPTWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-3-22-17(19)6-4-5-15-11-12-18(13-15)23(20,21)16-9-7-14(2)8-10-16/h7-10,15H,3-6,11-13H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate?
ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate has a molecular weight of 339.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]butanoate is sourced from PubChem (CID 134940525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).