tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate

C11H19BrN2O3 — CID 15829155

IUPACtert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CBr)CC1
InChIInChI=1S/C11H19BrN2O3/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12/h4-8H2,1-3H3
InChIKeyLFJTTZCBJLCUIV-UHFFFAOYSA-N
MW307.19 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate

tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate (PubChem CID 15829155) has the molecular formula C11H19BrN2O3 and a molecular weight of 307.19 g/mol. Its IUPAC name is tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
PubChem CID15829155
Molecular FormulaC11H19BrN2O3
Molecular Weight307.19 g/mol
Exact Mass306.06
IUPAC Nametert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CBr)CC1
InChIInChI=1S/C11H19BrN2O3/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12/h4-8H2,1-3H3
InChIKeyLFJTTZCBJLCUIV-UHFFFAOYSA-N
XLogP1.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazine-1-carboxylate
CID 141354092
tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate;hydrochloride
CID 54759044
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174607593
2-bromo-1-(4-tert-butylpiperazin-1-yl)ethanone
CID 63680684
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133
tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
CID 57420345
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(3-cyclopentylpropanoyl)piperazine-1-carboxylate
CID 11529681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate (CID 15829155) is tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CBr)CC1.
What is the InChIKey of tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate?
The InChIKey is LFJTTZCBJLCUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O3/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12/h4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate?
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate has a molecular weight of 307.19 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 15829155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).