1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid

C14H20ClNO2S — CID 114083038

IUPAC1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(C)c2csc(Cl)c2)C1
InChIInChI=1S/C14H20ClNO2S/c1-3-14(13(17)18)5-4-6-16(9-14)10(2)11-7-12(15)19-8-11/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyJIUPQPMTAWUHAL-UHFFFAOYSA-N
MW301.84 g/mol
LogP4.04
Rot. Bonds4

About 1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid

1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 114083038) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID114083038
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(C)c2csc(Cl)c2)C1
InChIInChI=1S/C14H20ClNO2S/c1-3-14(13(17)18)5-4-6-16(9-14)10(2)11-7-12(15)19-8-11/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyJIUPQPMTAWUHAL-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068924
1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 82778233
1-[1-(2,5-difluorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068630
1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068446
3-ethyl-1-[1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064332
3-ethyl-1-pentan-2-ylpiperidine-3-carboxylic acid
CID 65069025
1-[1-(3-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65064418
3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063989
1-(1-cyclopropylpropyl)-3-ethylpiperidine-3-carboxylic acid
CID 65068968
1-(1-cyclopentylethyl)-3-ethylpiperidine-3-carboxylic acid
CID 65068729
1-[1-(3,4-dichlorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068465
1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 65066590

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid (CID 114083038) is 1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(C)c2csc(Cl)c2)C1.
What is the InChIKey of 1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is JIUPQPMTAWUHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-3-14(13(17)18)5-4-6-16(9-14)10(2)11-7-12(15)19-8-11/h7-8,10H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 301.84 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 114083038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).