[4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate

C14H20BrN3O2 — CID 174614441

IUPAC[4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2cccc(Br)n2)CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)13(19)20-18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h4-6H,7-10H2,1-3H3
InChIKeySRPJFWPRGWPWLF-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.47
Rot. Bonds2

About [4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate

[4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174614441) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is [4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174614441
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name[4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2cccc(Br)n2)CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)13(19)20-18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h4-6H,7-10H2,1-3H3
InChIKeySRPJFWPRGWPWLF-UHFFFAOYSA-N
XLogP2.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Boc-1-(6-bromo-2-pyridyl)piperazine
CID 16059046
2-Bromo-6-(piperidin-1-yl)pyridine
CID 7164597
Tert-butyl 4-(6-bromo-3-fluoro-2-pyridinyl)piperazine-1-carboxylate
CID 167093663
Tert-butyl 4-(5-bromo-6-fluoro-2-pyridinyl)piperazine-1-carboxylate
CID 170669707
[4-[6-(Trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174733977
Tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)piperazine-1-carboxylate
CID 176213327
tert-butyl (2R,6S)-4-(6-bromo-4-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 176213409
tert-butyl (2R,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 176213447
tert-butyl (2R,6S)-4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 176213472
Tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate
CID 176666597
1-[4-(5-Bromo-6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
CID 176679305
Tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 176694807

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 174614441) is [4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2cccc(Br)n2)CC1.
What is the InChIKey of [4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is SRPJFWPRGWPWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(2,3)13(19)20-18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h4-6H,7-10H2,1-3H3.
What are the key properties of [4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 342.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174614441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).