1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid

C16H22BrNO2 — CID 65068446

IUPAC1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(C)c2ccccc2Br)C1
InChIInChI=1S/C16H22BrNO2/c1-3-16(15(19)20)9-6-10-18(11-16)12(2)13-7-4-5-8-14(13)17/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,19,20)
InChIKeyKKLLSRPEZRBPQN-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.09
Rot. Bonds4

About 1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid

1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 65068446) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID65068446
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(C)c2ccccc2Br)C1
InChIInChI=1S/C16H22BrNO2/c1-3-16(15(19)20)9-6-10-18(11-16)12(2)13-7-4-5-8-14(13)17/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,19,20)
InChIKeyKKLLSRPEZRBPQN-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65063744
1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 82778233
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068924
1-[1-(2,5-difluorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068630
1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064070
1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064952
1-[1-(3-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65064418
1-[1-(2-bromophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071123
3-ethyl-1-pentan-2-ylpiperidine-3-carboxylic acid
CID 65069025
1-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 114083038
2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061644
1-[1-(furan-2-yl)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 65068786

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid (CID 65068446) is 1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(C)c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is KKLLSRPEZRBPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-3-16(15(19)20)9-6-10-18(11-16)12(2)13-7-4-5-8-14(13)17/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid?
1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 340.26 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65068446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).