(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C13H17NO5S — CID 135105405

IUPAC(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N2CC[C@H](O)[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C13H17NO5S/c1-9-3-2-4-10(7-9)20(18,19)14-6-5-12(15)11(8-14)13(16)17/h2-4,7,11-12,15H,5-6,8H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyZRWVFPDBTYMMNN-RYUDHWBXSA-N
MW299.35 g/mol
LogP0.45
Rot. Bonds3

About (3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 135105405) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID135105405
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N2CC[C@H](O)[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C13H17NO5S/c1-9-3-2-4-10(7-9)20(18,19)14-6-5-12(15)11(8-14)13(16)17/h2-4,7,11-12,15H,5-6,8H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyZRWVFPDBTYMMNN-RYUDHWBXSA-N
XLogP0.45
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135096916
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine
CID 114683757
(3S,4S)-4-hydroxy-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135107188
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135110813

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 135105405) is (3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1cccc(S(=O)(=O)N2CC[C@H](O)[C@@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is ZRWVFPDBTYMMNN-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-3-2-4-10(7-9)20(18,19)14-6-5-12(15)11(8-14)13(16)17/h2-4,7,11-12,15H,5-6,8H2,1H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 135105405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).