2-piperazin-1-ylethyl 2-bromopropanoate

C9H17BrN2O2 — CID 162508420

IUPAC2-piperazin-1-ylethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCN1CCNCC1
InChIInChI=1S/C9H17BrN2O2/c1-8(10)9(13)14-7-6-12-4-2-11-3-5-12/h8,11H,2-7H2,1H3
InChIKeyMZWXWGDODIMGIP-UHFFFAOYSA-N
MW265.15 g/mol
LogP0.22
Rot. Bonds4

About 2-piperazin-1-ylethyl 2-bromopropanoate

2-piperazin-1-ylethyl 2-bromopropanoate (PubChem CID 162508420) has the molecular formula C9H17BrN2O2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 2-bromopropanoate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl 2-bromopropanoate
PubChem CID162508420
Molecular FormulaC9H17BrN2O2
Molecular Weight265.15 g/mol
Exact Mass264.05
IUPAC Name2-piperazin-1-ylethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCN1CCNCC1
InChIInChI=1S/C9H17BrN2O2/c1-8(10)9(13)14-7-6-12-4-2-11-3-5-12/h8,11H,2-7H2,1H3
InChIKeyMZWXWGDODIMGIP-UHFFFAOYSA-N
XLogP0.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ylethyl 2-bromopropanoate?
The IUPAC name of 2-piperazin-1-ylethyl 2-bromopropanoate (CID 162508420) is 2-piperazin-1-ylethyl 2-bromopropanoate.
What is the SMILES notation for 2-piperazin-1-ylethyl 2-bromopropanoate?
The canonical SMILES for 2-piperazin-1-ylethyl 2-bromopropanoate is CC(Br)C(=O)OCCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylethyl 2-bromopropanoate?
The InChIKey is MZWXWGDODIMGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN2O2/c1-8(10)9(13)14-7-6-12-4-2-11-3-5-12/h8,11H,2-7H2,1H3.
What are the key properties of 2-piperazin-1-ylethyl 2-bromopropanoate?
2-piperazin-1-ylethyl 2-bromopropanoate has a molecular weight of 265.15 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl 2-bromopropanoate is sourced from PubChem (CID 162508420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).