4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid

C17H25NO2S — CID 175209892

IUPAC4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(CCCCSc2ccccc2)CC1
InChIInChI=1S/C17H25NO2S/c1-17(16(19)20)9-12-18(13-10-17)11-5-6-14-21-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,19,20)
InChIKeyVOBKDXWXADGGGY-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.75
Rot. Bonds7

About 4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid

4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid (PubChem CID 175209892) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid
PubChem CID175209892
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(CCCCSc2ccccc2)CC1
InChIInChI=1S/C17H25NO2S/c1-17(16(19)20)9-12-18(13-10-17)11-5-6-14-21-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,19,20)
InChIKeyVOBKDXWXADGGGY-UHFFFAOYSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
CID 79228199
4-methyl-4-nitroso-1-(4-phenylsulfanylbutyl)piperidine
CID 123799791
3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid
CID 79228539
1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
CID 2961167
7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane
CID 170584124
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
4,4-dimethyl-1-(2-phenylsulfanylethyl)piperidine
CID 18723211
4-(4-phenylsulfanylbutyl)morpholine
CID 2993740
1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid
CID 79228801
1-butyl-4-methylpiperidine-4-carboxylic acid
CID 63124911
1-(4-methoxybutyl)-4-methylpiperidine-4-carboxylic acid
CID 104648450
1-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid (CID 175209892) is 4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(CCCCSc2ccccc2)CC1.
What is the InChIKey of 4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid?
The InChIKey is VOBKDXWXADGGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-17(16(19)20)9-12-18(13-10-17)11-5-6-14-21-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,19,20).
What are the key properties of 4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid?
4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid has a molecular weight of 307.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 175209892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).