[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate

C11H19BrN2O3 — CID 174607593

IUPAC[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(C(=O)CBr)CC1
InChIInChI=1S/C11H19BrN2O3/c1-11(2,3)10(16)17-14-6-4-13(5-7-14)9(15)8-12/h4-8H2,1-3H3
InChIKeyMEFGWKAGGQACIJ-UHFFFAOYSA-N
MW307.19 g/mol
LogP1.03
Rot. Bonds2

About [4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate

[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174607593) has the molecular formula C11H19BrN2O3 and a molecular weight of 307.19 g/mol. Its IUPAC name is [4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174607593
Molecular FormulaC11H19BrN2O3
Molecular Weight307.19 g/mol
Exact Mass306.06
IUPAC Name[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(C(=O)CBr)CC1
InChIInChI=1S/C11H19BrN2O3/c1-11(2,3)10(16)17-14-6-4-13(5-7-14)9(15)8-12/h4-8H2,1-3H3
InChIKeyMEFGWKAGGQACIJ-UHFFFAOYSA-N
XLogP1.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylpentanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174494816
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155
2-bromo-1-(4-tert-butylpiperazin-1-yl)ethanone
CID 63680684
[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174567323
[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174448950
2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane
CID 161165311
(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
CID 174717988
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
[4-(piperidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 175276230
[4-(4-aminobenzoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174573497
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174733919

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 174607593) is [4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(C(=O)CBr)CC1.
What is the InChIKey of [4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is MEFGWKAGGQACIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O3/c1-11(2,3)10(16)17-14-6-4-13(5-7-14)9(15)8-12/h4-8H2,1-3H3.
What are the key properties of [4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 307.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174607593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).