ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate

C13H16BrN3O3 — CID 103874999

IUPACethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(Br)n2)CC1
InChIInChI=1S/C13H16BrN3O3/c1-2-20-13(19)17-8-6-16(7-9-17)12(18)10-4-3-5-11(14)15-10/h3-5H,2,6-9H2,1H3
InChIKeyPJHUYFRDWZRGDY-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.76
Rot. Bonds2

About ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate

ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate (PubChem CID 103874999) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
PubChem CID103874999
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Nameethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(Br)n2)CC1
InChIInChI=1S/C13H16BrN3O3/c1-2-20-13(19)17-8-6-16(7-9-17)12(18)10-4-3-5-11(14)15-10/h3-5H,2,6-9H2,1H3
InChIKeyPJHUYFRDWZRGDY-UHFFFAOYSA-N
XLogP1.76
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098906
ethyl 1-(6-bromopyridine-2-carbonyl)piperidine-4-carboxylate
CID 103874990
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734
(6-bromo-2-pyridinyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 103916743
ethyl 4-[6-(phenylcarbamoyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098907
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 103916899
(6-bromo-2-pyridinyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 103874986
ethyl 4-(6-methylpyridazine-3-carbonyl)piperazine-1-carboxylate
CID 110705248
1-(6-bromopyridine-2-carbonyl)piperidine-4-carbonitrile
CID 113351440
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
CID 103975216

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate (CID 103874999) is ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(Br)n2)CC1.
What is the InChIKey of ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is PJHUYFRDWZRGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-2-20-13(19)17-8-6-16(7-9-17)12(18)10-4-3-5-11(14)15-10/h3-5H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate?
ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 342.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 103874999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).