1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid

C16H21BrClNO2 — CID 82778233

IUPAC1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(C)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C16H21BrClNO2/c1-3-16(15(20)21)7-4-8-19(10-16)11(2)13-6-5-12(17)9-14(13)18/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,20,21)
InChIKeyGVUHGLKTARALGT-UHFFFAOYSA-N
MW374.71 g/mol
LogP4.74
Rot. Bonds4

About 1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid

1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 82778233) has the molecular formula C16H21BrClNO2 and a molecular weight of 374.71 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID82778233
Molecular FormulaC16H21BrClNO2
Molecular Weight374.71 g/mol
Exact Mass373.04
IUPAC Name1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(C)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C16H21BrClNO2/c1-3-16(15(20)21)7-4-8-19(10-16)11(2)13-6-5-12(17)9-14(13)18/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,20,21)
InChIKeyGVUHGLKTARALGT-UHFFFAOYSA-N
XLogP4.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.71
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068924
1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068446
1-[1-(2,5-difluorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068630
1-[1-(3-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65064418
1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 114083038
1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65063744
1-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 82973699
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622
3-ethyl-1-pentan-2-ylpiperidine-3-carboxylic acid
CID 65069025
1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 114890096
1-[1-(4-bromo-2-chlorophenyl)ethyl]piperazine
CID 82773468
1-(1-cyclopentylethyl)-3-ethylpiperidine-3-carboxylic acid
CID 65068729

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid (CID 82778233) is 1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(C)c2ccc(Br)cc2Cl)C1.
What is the InChIKey of 1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is GVUHGLKTARALGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO2/c1-3-16(15(20)21)7-4-8-19(10-16)11(2)13-6-5-12(17)9-14(13)18/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of 1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 374.71 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 82778233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).