(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C13H17NO4S — CID 165357520

IUPAC(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-9-3-5-11(6-4-9)19(17,18)14-8-10(2)7-12(14)13(15)16/h3-6,10,12H,7-8H2,1-2H3,(H,15,16)/t10-,12+/m1/s1
InChIKeyWFQASQNZQVJLCW-PWSUYJOCSA-N
MW283.35 g/mol
LogP1.48
Rot. Bonds3

About (2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 165357520) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID165357520
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-9-3-5-11(6-4-9)19(17,18)14-8-10(2)7-12(14)13(15)16/h3-6,10,12H,7-8H2,1-2H3,(H,15,16)/t10-,12+/m1/s1
InChIKeyWFQASQNZQVJLCW-PWSUYJOCSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 18714246
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
CID 134070265
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 630446
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712338

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 165357520) is (2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is WFQASQNZQVJLCW-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-3-5-11(6-4-9)19(17,18)14-8-10(2)7-12(14)13(15)16/h3-6,10,12H,7-8H2,1-2H3,(H,15,16)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165357520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).