3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid

C17H22BrNO3 — CID 90766739

IUPAC3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid
SMILESCCN1CCC(=O)C(CCc2cccc(C)c2Br)(C(=O)O)C1
InChIInChI=1S/C17H22BrNO3/c1-3-19-10-8-14(20)17(11-19,16(21)22)9-7-13-6-4-5-12(2)15(13)18/h4-6H,3,7-11H2,1-2H3,(H,21,22)
InChIKeyKUJHUOULIRTIEU-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.06
Rot. Bonds5

About 3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid

3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid (PubChem CID 90766739) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid
PubChem CID90766739
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid
SMILESCCN1CCC(=O)C(CCc2cccc(C)c2Br)(C(=O)O)C1
InChIInChI=1S/C17H22BrNO3/c1-3-19-10-8-14(20)17(11-19,16(21)22)9-7-13-6-4-5-12(2)15(13)18/h4-6H,3,7-11H2,1-2H3,(H,21,22)
InChIKeyKUJHUOULIRTIEU-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2-Bromo-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 113267935
1-[3-(2-Bromo-5-fluorophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 121990578
3-[(2-Bromo-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 133660328
3-[(2-Bromo-5-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 133660329
Ethyl-3-(2-bromobenzyl)-N-benzyl-4-oxopiperidine-3-carboxylate
CID 16102165
Ethyl-3-(2-bromo-3-methylbenzyl)-N-benzyl-4-oxopiperidine-3-carboxylate
CID 16102433
Ethyl-3-(2-bromobenzyl)-N-methyl-4-oxopiperidine-3-carboxylate
CID 16102443
Ethyl 3-[(2-bromo-3-methylphenyl)methyl]-1-methyl-4-oxopiperidine-3-carboxylate
CID 16102444
3-[[2-(Bromomethyl)phenyl]methyl]-4-oxopiperidine-1,3-dicarboxylic acid
CID 17954115
3-[1-(2-Bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid
CID 67853619
3-[(2-Bromophenyl)methyl]-1-methyl-4-oxopiperidine-3-carboxylic acid
CID 69129055
1-Benzyl-3-[(2-bromophenyl)methyl]-4-oxopiperidine-3-carboxylic acid
CID 69129091

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid?
The IUPAC name of 3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid (CID 90766739) is 3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid is CCN1CCC(=O)C(CCc2cccc(C)c2Br)(C(=O)O)C1.
What is the InChIKey of 3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid?
The InChIKey is KUJHUOULIRTIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-3-19-10-8-14(20)17(11-19,16(21)22)9-7-13-6-4-5-12(2)15(13)18/h4-6H,3,7-11H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid?
3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid has a molecular weight of 368.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 90766739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).