benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate

C17H18BrN3O2 — CID 133397558

IUPACbenzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cncc(Br)c2)CC1
InChIInChI=1S/C17H18BrN3O2/c18-15-10-16(12-19-11-15)20-6-8-21(9-7-20)17(22)23-13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2
InChIKeyCQADRRMXRBGEJE-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.30
Rot. Bonds3

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

benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 133397558) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
PubChem CID133397558
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Namebenzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cncc(Br)c2)CC1
InChIInChI=1S/C17H18BrN3O2/c18-15-10-16(12-19-11-15)20-6-8-21(9-7-20)17(22)23-13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2
InChIKeyCQADRRMXRBGEJE-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

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Related Compounds

benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 102257694
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate
CID 168978371
ethyl 4-[5-(benzylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109231667
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate (CID 133397558) is benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2cncc(Br)c2)CC1.
What is the InChIKey of benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is CQADRRMXRBGEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-15-10-16(12-19-11-15)20-6-8-21(9-7-20)17(22)23-13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2.
What are the key properties of benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate?
benzyl 4-(5-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-(5-bromo-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 133397558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).