2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid

C13H16BrN3O3 — CID 107517070

IUPAC2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)c2ncccc2Br)CC1
InChIInChI=1S/C13H16BrN3O3/c1-9(13(19)20)16-5-7-17(8-6-16)12(18)11-10(14)3-2-4-15-11/h2-4,9H,5-8H2,1H3,(H,19,20)
InChIKeyAYLKVZREZVZLDD-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.08
Rot. Bonds3

About 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid

2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 107517070) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID107517070
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)c2ncccc2Br)CC1
InChIInChI=1S/C13H16BrN3O3/c1-9(13(19)20)16-5-7-17(8-6-16)12(18)11-10(14)3-2-4-15-11/h2-4,9H,5-8H2,1H3,(H,19,20)
InChIKeyAYLKVZREZVZLDD-UHFFFAOYSA-N
XLogP1.08
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 66715242
(3-bromo-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 107517750
2-[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]propanoic acid
CID 62317950
1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid
CID 107517094
2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 107517458
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 114367989
2-[4-(pyrimidin-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62312091
2-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 62317773
1-(3-bromopyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107517086
2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 107971361
2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 62317788
N-[1-(3-bromopyridine-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 107518487

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid (CID 107517070) is 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)c2ncccc2Br)CC1.
What is the InChIKey of 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is AYLKVZREZVZLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-9(13(19)20)16-5-7-17(8-6-16)12(18)11-10(14)3-2-4-15-11/h2-4,9H,5-8H2,1H3,(H,19,20).
What are the key properties of 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid?
2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 342.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 107517070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).