tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate

C14H21BrN4O2 — CID 135335519

IUPACtert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N)ncc2Br)CC1
InChIInChI=1S/C14H21BrN4O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)11-8-12(16)17-9-10(11)15/h8-9H,4-7H2,1-3H3,(H2,16,17)
InChIKeyOTTAWRIXUFYRCP-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate (PubChem CID 135335519) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate
PubChem CID135335519
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Nametert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N)ncc2Br)CC1
InChIInChI=1S/C14H21BrN4O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)11-8-12(16)17-9-10(11)15/h8-9H,4-7H2,1-3H3,(H2,16,17)
InChIKeyOTTAWRIXUFYRCP-UHFFFAOYSA-N
XLogP2.48
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)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-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate (CID 135335519) is tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(N)ncc2Br)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate?
The InChIKey is OTTAWRIXUFYRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)11-8-12(16)17-9-10(11)15/h8-9H,4-7H2,1-3H3,(H2,16,17).
What are the key properties of tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate has a molecular weight of 357.25 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-5-bromo-4-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 135335519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).