3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid

C17H25NO5S — CID 141189988

IUPAC3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@H]2CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO5S/c1-12-4-8-15(9-5-12)24(22,23)18-11-14(19)7-6-13(18)10-17(2,3)16(20)21/h4-5,8-9,13-14,19H,6-7,10-11H2,1-3H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyOKJSLSHTKQIJQY-UONOGXRCSA-N
MW355.46 g/mol
LogP2.01
Rot. Bonds5

About 3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid

3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 141189988) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid
PubChem CID141189988
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@H]2CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO5S/c1-12-4-8-15(9-5-12)24(22,23)18-11-14(19)7-6-13(18)10-17(2,3)16(20)21/h4-5,8-9,13-14,19H,6-7,10-11H2,1-3H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyOKJSLSHTKQIJQY-UONOGXRCSA-N
XLogP2.01
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883
4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one
CID 68848130
2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine
CID 10690177
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid (CID 141189988) is 3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid is Cc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@H]2CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is OKJSLSHTKQIJQY-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12-4-8-15(9-5-12)24(22,23)18-11-14(19)7-6-13(18)10-17(2,3)16(20)21/h4-5,8-9,13-14,19H,6-7,10-11H2,1-3H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of 3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?
3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 355.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 141189988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).