(3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid

C17H19NO2S — CID 138539810

IUPAC(3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1cccs1
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)/t14-,15-/m0/s1
InChIKeyWYRYQRBTKQSLMB-GJZGRUSLSA-N
MW301.41 g/mol
LogP3.44
Rot. Bonds4

About (3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid

(3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid (PubChem CID 138539810) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid
PubChem CID138539810
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1cccs1
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)/t14-,15-/m0/s1
InChIKeyWYRYQRBTKQSLMB-GJZGRUSLSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid (CID 138539810) is (3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid is O=C(O)[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1cccs1.
What is the InChIKey of (3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid?
The InChIKey is WYRYQRBTKQSLMB-GJZGRUSLSA-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)/t14-,15-/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid?
(3R,4S)-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 (3R,4S)-1-benzyl-3-thiophen-2-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 138539810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).