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

C15H23BrN4O2 — CID 129245716

IUPACtert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N)ncc2Br)CC1
InChIInChI=1S/C15H23BrN4O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)10-11-8-13(17)18-9-12(11)16/h8-9H,4-7,10H2,1-3H3,(H2,17,18)
InChIKeyTUAYGFNCJCYNLJ-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.48
Rot. Bonds2

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

tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 129245716) has the molecular formula C15H23BrN4O2 and a molecular weight of 371.28 g/mol. Its IUPAC name is tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID129245716
Molecular FormulaC15H23BrN4O2
Molecular Weight371.28 g/mol
Exact Mass370.10
IUPAC Nametert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N)ncc2Br)CC1
InChIInChI=1S/C15H23BrN4O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)10-11-8-13(17)18-9-12(11)16/h8-9H,4-7,10H2,1-3H3,(H2,17,18)
InChIKeyTUAYGFNCJCYNLJ-UHFFFAOYSA-N
XLogP2.48
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate (CID 129245716) is tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(N)ncc2Br)CC1.
What is the InChIKey of tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is TUAYGFNCJCYNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)10-11-8-13(17)18-9-12(11)16/h8-9H,4-7,10H2,1-3H3,(H2,17,18).
What are the key properties of tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-amino-5-bromo-4-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 371.28 g/mol, XLogP of 2.48, 2 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)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).