tert-butyl 4-bromo-2-piperazin-1-ylbenzoate

C15H21BrN2O2 — CID 101495798

IUPACtert-butyl 4-bromo-2-piperazin-1-ylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1N1CCNCC1
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)12-5-4-11(16)10-13(12)18-8-6-17-7-9-18/h4-5,10,17H,6-9H2,1-3H3
InChIKeyZHJQAICLJALCCG-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl 4-bromo-2-piperazin-1-ylbenzoate

tert-butyl 4-bromo-2-piperazin-1-ylbenzoate (PubChem CID 101495798) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-piperazin-1-ylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-piperazin-1-ylbenzoate
PubChem CID101495798
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nametert-butyl 4-bromo-2-piperazin-1-ylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1N1CCNCC1
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)12-5-4-11(16)10-13(12)18-8-6-17-7-9-18/h4-5,10,17H,6-9H2,1-3H3
InChIKeyZHJQAICLJALCCG-UHFFFAOYSA-N
XLogP2.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-bromo-2-piperazin-1-ylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84645479
[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
CID 90865323
1-(5-bromo-2-methylphenyl)-1,4-diazepane
CID 64943208
4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159471683
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
CID 68956988
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
CID 157064417
4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
CID 69126153
tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 159349636
tert-butyl 6-piperazin-1-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 10733243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-piperazin-1-ylbenzoate?
The IUPAC name of tert-butyl 4-bromo-2-piperazin-1-ylbenzoate (CID 101495798) is tert-butyl 4-bromo-2-piperazin-1-ylbenzoate.
What is the SMILES notation for tert-butyl 4-bromo-2-piperazin-1-ylbenzoate?
The canonical SMILES for tert-butyl 4-bromo-2-piperazin-1-ylbenzoate is CC(C)(C)OC(=O)c1ccc(Br)cc1N1CCNCC1.
What is the InChIKey of tert-butyl 4-bromo-2-piperazin-1-ylbenzoate?
The InChIKey is ZHJQAICLJALCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)12-5-4-11(16)10-13(12)18-8-6-17-7-9-18/h4-5,10,17H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-piperazin-1-ylbenzoate?
tert-butyl 4-bromo-2-piperazin-1-ylbenzoate has a molecular weight of 341.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-piperazin-1-ylbenzoate is sourced from PubChem (CID 101495798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).