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

C11H21BrN2O2 — CID 15946441

IUPACtert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C11H21BrN2O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h4-9H2,1-3H3
InChIKeyIWSFZKCIZFXAFT-UHFFFAOYSA-N
MW293.20 g/mol
LogP1.93
Rot. Bonds2

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

tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate (PubChem CID 15946441) has the molecular formula C11H21BrN2O2 and a molecular weight of 293.20 g/mol. Its IUPAC name is tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate
PubChem CID15946441
Molecular FormulaC11H21BrN2O2
Molecular Weight293.20 g/mol
Exact Mass292.08
IUPAC Nametert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C11H21BrN2O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h4-9H2,1-3H3
InChIKeyIWSFZKCIZFXAFT-UHFFFAOYSA-N
XLogP1.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 51.93
H-Bond Donors ≤ 50
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 tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate (CID 15946441) is tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCBr)CC1.
What is the InChIKey of tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate?
The InChIKey is IWSFZKCIZFXAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate?
tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate has a molecular weight of 293.20 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 15946441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).