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

C15H22BrN3O2 — CID 176508616

IUPACtert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1Br
InChIInChI=1S/C15H22BrN3O2/c1-11-5-6-17-13(12(11)16)18-7-9-19(10-8-18)14(20)21-15(2,3)4/h5-6H,7-10H2,1-4H3
InChIKeySSHLUPCJQFWVMX-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.21
Rot. Bonds1

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

tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 176508616) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID176508616
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1Br
InChIInChI=1S/C15H22BrN3O2/c1-11-5-6-17-13(12(11)16)18-7-9-19(10-8-18)14(20)21-15(2,3)4/h5-6H,7-10H2,1-4H3
InChIKeySSHLUPCJQFWVMX-UHFFFAOYSA-N
XLogP3.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 125180362
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-(7-methylfuro[3,2-c]pyridin-4-yl)piperazine-1-carboxylate
CID 67125779
tert-butyl 4-(3-methylimidazo[1,2-a]pyrazin-8-yl)piperazine-1-carboxylate
CID 10313750
tert-butyl 4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazine-1-carboxylate
CID 169121094
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate (CID 176508616) is tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate is Cc1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1Br.
What is the InChIKey of tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is SSHLUPCJQFWVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-11-5-6-17-13(12(11)16)18-7-9-19(10-8-18)14(20)21-15(2,3)4/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 176508616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).