tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate

C15H19BrN4O2 — CID 66524905

IUPACtert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)cc2C#N)CC1
InChIInChI=1S/C15H19BrN4O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)13-11(9-17)8-12(16)10-18-13/h8,10H,4-7H2,1-3H3
InChIKeySNPDJHFNZHRNNC-UHFFFAOYSA-N
MW367.25 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 66524905) has the molecular formula C15H19BrN4O2 and a molecular weight of 367.25 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
PubChem CID66524905
Molecular FormulaC15H19BrN4O2
Molecular Weight367.25 g/mol
Exact Mass366.07
IUPAC Nametert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)cc2C#N)CC1
InChIInChI=1S/C15H19BrN4O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)13-11(9-17)8-12(16)10-18-13/h8,10H,4-7H2,1-3H3
InChIKeySNPDJHFNZHRNNC-UHFFFAOYSA-N
XLogP2.77
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 118946246
tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate
CID 16740643
5-bromo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171992775
tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
CID 167443704
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
CID 162725339
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 133283889
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425
tert-butyl 4-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 155181405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate (CID 66524905) is tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(Br)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is SNPDJHFNZHRNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)13-11(9-17)8-12(16)10-18-13/h8,10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 367.25 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 66524905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).