1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid

C15H18BrNO3 — CID 107981448

IUPAC1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid
SMILESCc1cccc(C(=O)N2CCCC(C)(C(=O)O)C2)c1Br
InChIInChI=1S/C15H18BrNO3/c1-10-5-3-6-11(12(10)16)13(18)17-8-4-7-15(2,9-17)14(19)20/h3,5-6H,4,7-9H2,1-2H3,(H,19,20)
InChIKeyZRFUFLFMYPCICD-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.08
Rot. Bonds2

About 1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid

1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 107981448) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID107981448
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid
SMILESCc1cccc(C(=O)N2CCCC(C)(C(=O)O)C2)c1Br
InChIInChI=1S/C15H18BrNO3/c1-10-5-3-6-11(12(10)16)13(18)17-8-4-7-15(2,9-17)14(19)20/h3,5-6H,4,7-9H2,1-2H3,(H,19,20)
InChIKeyZRFUFLFMYPCICD-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748
(2-bromo-3-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812606
3-methyl-1-(4-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 79803046
(2-bromo-3-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 67326501
1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107982295
3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 79757244
1-(2-methoxypyridine-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133754
(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107982520
1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114036696

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid (CID 107981448) is 1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid is Cc1cccc(C(=O)N2CCCC(C)(C(=O)O)C2)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is ZRFUFLFMYPCICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10-5-3-6-11(12(10)16)13(18)17-8-4-7-15(2,9-17)14(19)20/h3,5-6H,4,7-9H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid?
1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 107981448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).