(3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid

C17H25NO5S — CID 137337724

IUPAC(3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C17H25NO5S/c1-13(2)12-24(22,23)18-9-8-17(16(20)21,15(19)11-18)10-14-6-4-3-5-7-14/h3-7,13,15,19H,8-12H2,1-2H3,(H,20,21)/t15-,17+/m0/s1
InChIKeyFJURLICSCGEZDD-DOTOQJQBSA-N
MW355.46 g/mol
LogP1.35
Rot. Bonds6

About (3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid

(3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 137337724) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid
PubChem CID137337724
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C17H25NO5S/c1-13(2)12-24(22,23)18-9-8-17(16(20)21,15(19)11-18)10-14-6-4-3-5-7-14/h3-7,13,15,19H,8-12H2,1-2H3,(H,20,21)/t15-,17+/m0/s1
InChIKeyFJURLICSCGEZDD-DOTOQJQBSA-N
XLogP1.35
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
CID 135103409
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135100858
(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113665
(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 162629508
(3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
CID 166620081
(3S,4S)-4-benzyl-3-hydroxy-1-[3-(methylamino)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 165425488
(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311
(3S,4S)-4-benzyl-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 135115264
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid (CID 137337724) is (3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid is CC(C)CS(=O)(=O)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is FJURLICSCGEZDD-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-13(2)12-24(22,23)18-9-8-17(16(20)21,15(19)11-18)10-14-6-4-3-5-7-14/h3-7,13,15,19H,8-12H2,1-2H3,(H,20,21)/t15-,17+/m0/s1.
What are the key properties of (3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid?
(3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 137337724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).