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

C22H43BrN4O5 — CID 67377246

IUPACtert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCBr)CC1.CC(C)(C)OC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C11H21BrN2O2.C11H22N2O3/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;1-11(2,3)16-10(15)13-6-4-12(5-7-13)8-9-14/h4-9H2,1-3H3;14H,4-9H2,1-3H3
InChIKeyGTNMUFOERCAKPM-UHFFFAOYSA-N
MW523.51 g/mol
LogP2.47
Rot. Bonds4

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

tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 67377246) has the molecular formula C22H43BrN4O5 and a molecular weight of 523.51 g/mol. Its IUPAC name is tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID67377246
Molecular FormulaC22H43BrN4O5
Molecular Weight523.51 g/mol
Exact Mass522.24
IUPAC Nametert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCBr)CC1.CC(C)(C)OC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C11H21BrN2O2.C11H22N2O3/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;1-11(2,3)16-10(15)13-6-4-12(5-7-13)8-9-14/h4-9H2,1-3H3;14H,4-9H2,1-3H3
InChIKeyGTNMUFOERCAKPM-UHFFFAOYSA-N
XLogP2.47
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 67377246) is tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCBr)CC1.CC(C)(C)OC(=O)N1CCN(CCO)CC1.
What is the InChIKey of tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is GTNMUFOERCAKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O2.C11H22N2O3/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;1-11(2,3)16-10(15)13-6-4-12(5-7-13)8-9-14/h4-9H2,1-3H3;14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 523.51 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 67377246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).