2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate

C10H20BrN2O2+ — CID 162509543

IUPAC2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC[NH+]1CCNCC1
InChIInChI=1S/C10H19BrN2O2/c1-10(2,11)9(14)15-8-7-13-5-3-12-4-6-13/h12H,3-8H2,1-2H3/p+1
InChIKeyQGZUZQZUANFTPB-UHFFFAOYSA-O
MW280.19 g/mol
LogP-0.81
Rot. Bonds4

About 2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate

2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate (PubChem CID 162509543) has the molecular formula C10H20BrN2O2+ and a molecular weight of 280.19 g/mol. Its IUPAC name is 2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate
PubChem CID162509543
Molecular FormulaC10H20BrN2O2+
Molecular Weight280.19 g/mol
Exact Mass279.07
IUPAC Name2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC[NH+]1CCNCC1
InChIInChI=1S/C10H19BrN2O2/c1-10(2,11)9(14)15-8-7-13-5-3-12-4-6-13/h12H,3-8H2,1-2H3/p+1
InChIKeyQGZUZQZUANFTPB-UHFFFAOYSA-O
XLogP-0.81
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate (CID 162509543) is 2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCC[NH+]1CCNCC1.
What is the InChIKey of 2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate?
The InChIKey is QGZUZQZUANFTPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19BrN2O2/c1-10(2,11)9(14)15-8-7-13-5-3-12-4-6-13/h12H,3-8H2,1-2H3/p+1.
What are the key properties of 2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate?
2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate has a molecular weight of 280.19 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ium-1-ylethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 162509543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).