1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid

C14H16BrNO3 — CID 106741861

IUPAC1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c1-9-8-10(14(18)19)6-7-16(9)13(17)11-4-2-3-5-12(11)15/h2-5,9-10H,6-8H2,1H3,(H,18,19)
InChIKeyJAFFLYSLMGISDG-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.77
Rot. Bonds2

About 1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid

1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106741861) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106741861
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c1-9-8-10(14(18)19)6-7-16(9)13(17)11-4-2-3-5-12(11)15/h2-5,9-10H,6-8H2,1H3,(H,18,19)
InChIKeyJAFFLYSLMGISDG-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741751
1-(2-fluoro-3-methylbenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742099
1-[(2,6-dibromophenyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 107601848
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741803
1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 107813364
1-(2-amino-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106742931
1-(2,4-difluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741867
1-(5-bromopyridine-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741792
2-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106742262
1-(4-chlorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741708
(2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
CID 82251844
4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid
CID 84607508

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid (CID 106741861) is 1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is JAFFLYSLMGISDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-8-10(14(18)19)6-7-16(9)13(17)11-4-2-3-5-12(11)15/h2-5,9-10H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid?
1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106741861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).