ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate

C14H19NO4S — CID 102325111

IUPACethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H19NO4S/c1-3-19-14(16)12-8-9-15(10-12)20(17,18)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3
InChIKeyNEOQQCMJDVLHSA-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.57
Rot. Bonds4

About ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate

ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 102325111) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID102325111
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H19NO4S/c1-3-19-14(16)12-8-9-15(10-12)20(17,18)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3
InChIKeyNEOQQCMJDVLHSA-UHFFFAOYSA-N
XLogP1.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.57
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
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
Ethyl 1-(phenylsulfonyl)piperidine-4-carboxylate
CID 257103
3,3'-(Tosylazanediyl)dipropanoic acid
CID 79524
Ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate
CID 651998
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-azetanecarboxylate
CID 3725526
Ethyl 1-[(3,4-dimethylphenyl)sulfonyl]piperidine-4-carboxylate
CID 1090993
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-piperidinecarboxylate
CID 1254423
methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate
CID 162365498

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate (CID 102325111) is ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is NEOQQCMJDVLHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-19-14(16)12-8-9-15(10-12)20(17,18)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 102325111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).