1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid

C13H17Cl2NO2S — CID 114083057

IUPAC1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-7-5-9(13(17)18)3-4-16(7)8(2)10-6-11(14)19-12(10)15/h6-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyJGHPEZYHTWGEKQ-UHFFFAOYSA-N
MW322.26 g/mol
LogP4.30
Rot. Bonds3

About 1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid

1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 114083057) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID114083057
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-7-5-9(13(17)18)3-4-16(7)8(2)10-6-11(14)19-12(10)15/h6-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyJGHPEZYHTWGEKQ-UHFFFAOYSA-N
XLogP4.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid (CID 114083057) is 1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(C)c1cc(Cl)sc1Cl.
What is the InChIKey of 1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is JGHPEZYHTWGEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-7-5-9(13(17)18)3-4-16(7)8(2)10-6-11(14)19-12(10)15/h6-9H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid?
1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 322.26 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 114083057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).