1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid

C17H19NO2S — CID 67206083

IUPAC1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)CC1c1cccs1
InChIInChI=1S/C17H19NO2S/c19-17(20)14-8-9-18(11-13-5-2-1-3-6-13)12-15(14)16-7-4-10-21-16/h1-7,10,14-15H,8-9,11-12H2,(H,19,20)
InChIKeyWYRYQRBTKQSLMB-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.44
Rot. Bonds4

About 1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid

1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid (PubChem CID 67206083) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid
PubChem CID67206083
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)CC1c1cccs1
InChIInChI=1S/C17H19NO2S/c19-17(20)14-8-9-18(11-13-5-2-1-3-6-13)12-15(14)16-7-4-10-21-16/h1-7,10,14-15H,8-9,11-12H2,(H,19,20)
InChIKeyWYRYQRBTKQSLMB-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(+/-)-threo-N-(2-Methylthiopene)methylphenidate
CID 52945836
(+/-)-threo-N-(3-Methylthiopene)methylphenidate
CID 52947084
1-[(Z)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 45260177
Ethyl 4-benzyl-1-[(5-methyl-2-thienyl)methyl]-4-piperidinecarboxylate
CID 16188323
4-Phenyl-1-(3-thiophen-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 75413680
methyl (3R,4R)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate
CID 90679944
methyl (3R,4S)-1-methyl-3-thiophen-2-ylpiperidine-4-carboxylate
CID 90679945
methyl (1R,2S,3S,5R)-8-benzyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679963
methyl (1R,2S,3S,5R)-8-(2-phenylethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679964
4-Phenyl-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 9535495
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 75431250
5-Phenyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 121545882

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid (CID 67206083) is 1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ccccc2)CC1c1cccs1.
What is the InChIKey of 1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid?
The InChIKey is WYRYQRBTKQSLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-17(20)14-8-9-18(11-13-5-2-1-3-6-13)12-15(14)16-7-4-10-21-16/h1-7,10,14-15H,8-9,11-12H2,(H,19,20).
What are the key properties of 1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid?
1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 67206083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).