1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid

C13H12BrNO4 — CID 84606603

IUPAC1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid
SMILESO=C1CCN(C(=O)c2cccc(Br)c2)C(C(=O)O)C1
InChIInChI=1S/C13H12BrNO4/c14-9-3-1-2-8(6-9)12(17)15-5-4-10(16)7-11(15)13(18)19/h1-3,6,11H,4-5,7H2,(H,18,19)
InChIKeyDYRCGVGOSXAZQN-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.71
Rot. Bonds2

About 1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid

1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid (PubChem CID 84606603) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid
PubChem CID84606603
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid
SMILESO=C1CCN(C(=O)c2cccc(Br)c2)C(C(=O)O)C1
InChIInChI=1S/C13H12BrNO4/c14-9-3-1-2-8(6-9)12(17)15-5-4-10(16)7-11(15)13(18)19/h1-3,6,11H,4-5,7H2,(H,18,19)
InChIKeyDYRCGVGOSXAZQN-UHFFFAOYSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-benzoyl-4-oxopiperidine-2-carboxylic acid
CID 14314235
1-(3-bromobenzoyl)-5-oxopiperidine-2-carboxylic acid
CID 84606600
[1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357642
(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
2-[1-(3-bromobenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79548256
methyl (2R)-1-(3-bromobenzoyl)piperidine-2-carboxylate
CID 79833087
3-bromobenzoic acid;ethane
CID 143530590
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
CID 63393628

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid (CID 84606603) is 1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid is O=C1CCN(C(=O)c2cccc(Br)c2)C(C(=O)O)C1.
What is the InChIKey of 1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid?
The InChIKey is DYRCGVGOSXAZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c14-9-3-1-2-8(6-9)12(17)15-5-4-10(16)7-11(15)13(18)19/h1-3,6,11H,4-5,7H2,(H,18,19).
What are the key properties of 1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid?
1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzoyl)-4-oxopiperidine-2-carboxylic acid is sourced from PubChem (CID 84606603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).