2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid

C13H17NO4S — CID 175772161

IUPAC2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)CC2CCCN2C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-10-4-6-12(7-5-10)19(17,18)9-11-3-2-8-14(11)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyJGABCEPMUWFQRI-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.91
Rot. Bonds3

About 2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid

2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid (PubChem CID 175772161) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
PubChem CID175772161
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)CC2CCCN2C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-10-4-6-12(7-5-10)19(17,18)9-11-3-2-8-14(11)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyJGABCEPMUWFQRI-UHFFFAOYSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
2-(benzenesulfonylmethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90585786
2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 57002173
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 90585577
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
(2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone
CID 87000434
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 90585567
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90585691
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90585694
2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
CID 71805911
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid (CID 175772161) is 2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)CC2CCCN2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JGABCEPMUWFQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-4-6-12(7-5-10)19(17,18)9-11-3-2-8-14(11)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid?
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175772161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).