(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid

C21H25NO5S — CID 135103560

IUPAC(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(CN2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)cc1
InChIInChI=1S/C21H25NO5S/c1-28(26,27)18-9-7-17(8-10-18)14-22-12-11-19(23)21(15-22,20(24)25)13-16-5-3-2-4-6-16/h2-10,19,23H,11-15H2,1H3,(H,24,25)/t19-,21-/m0/s1
InChIKeyAODVEOMYANKNEW-FPOVZHCZSA-N
MW403.50 g/mol
LogP1.97
Rot. Bonds6

About (3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid

(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 135103560) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID135103560
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(CN2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)cc1
InChIInChI=1S/C21H25NO5S/c1-28(26,27)18-9-7-17(8-10-18)14-22-12-11-19(23)21(15-22,20(24)25)13-16-5-3-2-4-6-16/h2-10,19,23H,11-15H2,1H3,(H,24,25)/t19-,21-/m0/s1
InChIKeyAODVEOMYANKNEW-FPOVZHCZSA-N
XLogP1.97
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733
(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412
(3R,4R)-3-benzyl-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163308560
(3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135098096
(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 164694563
(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 164698577
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135109583
(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163306788
(3R,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689679
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid
CID 169412730
(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid
CID 135096885

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid (CID 135103560) is (3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid is CS(=O)(=O)c1ccc(CN2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is AODVEOMYANKNEW-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-28(26,27)18-9-7-17(8-10-18)14-22-12-11-19(23)21(15-22,20(24)25)13-16-5-3-2-4-6-16/h2-10,19,23H,11-15H2,1H3,(H,24,25)/t19-,21-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid?
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 135103560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).