tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate

C14H20BrN3O2 — CID 11653049

IUPACtert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(Br)c2)CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-6-4-17(5-7-18)12-8-11(15)9-16-10-12/h8-10H,4-7H2,1-3H3
InChIKeyPBGUMXARVWXJNO-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 11653049) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
PubChem CID11653049
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Nametert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(Br)c2)CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-6-4-17(5-7-18)12-8-11(15)9-16-10-12/h8-10H,4-7H2,1-3H3
InChIKeyPBGUMXARVWXJNO-UHFFFAOYSA-N
XLogP2.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate (CID 11653049) is tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cncc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is PBGUMXARVWXJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-6-4-17(5-7-18)12-8-11(15)9-16-10-12/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 11653049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).