1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid

C13H19NO2S — CID 3264391

IUPAC1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid
SMILESCc1ccsc1C(C)N1CCCCC1C(=O)O
InChIInChI=1S/C13H19NO2S/c1-9-6-8-17-12(9)10(2)14-7-4-3-5-11(14)13(15)16/h6,8,10-11H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyWQABDWLHMXBRID-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.06
Rot. Bonds3

About 1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid

1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid (PubChem CID 3264391) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid
PubChem CID3264391
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid
SMILESCc1ccsc1C(C)N1CCCCC1C(=O)O
InChIInChI=1S/C13H19NO2S/c1-9-6-8-17-12(9)10(2)14-7-4-3-5-11(14)13(15)16/h6,8,10-11H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyWQABDWLHMXBRID-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid (CID 3264391) is 1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid is Cc1ccsc1C(C)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid?
The InChIKey is WQABDWLHMXBRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-6-8-17-12(9)10(2)14-7-4-3-5-11(14)13(15)16/h6,8,10-11H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid?
1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylthiophen-2-yl)ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3264391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).