benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate

C17H18BrN3O2 — CID 176910719

IUPACbenzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(Br)nc2)CC1
InChIInChI=1S/C17H18BrN3O2/c18-16-7-6-15(12-19-16)20-8-10-21(11-9-20)17(22)23-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyVBUFLMDDUQYAOA-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.30
Rot. Bonds3

About benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate

benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 176910719) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate
PubChem CID176910719
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Namebenzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(Br)nc2)CC1
InChIInChI=1S/C17H18BrN3O2/c18-16-7-6-15(12-19-16)20-8-10-21(11-9-20)17(22)23-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyVBUFLMDDUQYAOA-UHFFFAOYSA-N
XLogP3.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate (CID 176910719) is benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccc(Br)nc2)CC1.
What is the InChIKey of benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is VBUFLMDDUQYAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-16-7-6-15(12-19-16)20-8-10-21(11-9-20)17(22)23-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate?
benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 176910719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).