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

C17H25NO3S — CID 164698577

IUPAC(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCSCCCN1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C17H25NO3S/c1-22-11-5-9-18-10-8-15(19)17(13-18,16(20)21)12-14-6-3-2-4-7-14/h2-4,6-7,15,19H,5,8-13H2,1H3,(H,20,21)/t15-,17+/m0/s1
InChIKeyBFGUMYQJWUMQNU-DOTOQJQBSA-N
MW323.46 g/mol
LogP2.12
Rot. Bonds7

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

(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid (PubChem CID 164698577) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
PubChem CID164698577
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCSCCCN1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C17H25NO3S/c1-22-11-5-9-18-10-8-15(19)17(13-18,16(20)21)12-14-6-3-2-4-7-14/h2-4,6-7,15,19H,5,8-13H2,1H3,(H,20,21)/t15-,17+/m0/s1
InChIKeyBFGUMYQJWUMQNU-DOTOQJQBSA-N
XLogP2.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid (CID 164698577) is (3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid is CSCCCN1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
The InChIKey is BFGUMYQJWUMQNU-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-22-11-5-9-18-10-8-15(19)17(13-18,16(20)21)12-14-6-3-2-4-7-14/h2-4,6-7,15,19H,5,8-13H2,1H3,(H,20,21)/t15-,17+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid has a molecular weight of 323.46 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164698577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).