tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane

C17H27BrN2O2 — CID 156798550

IUPACtert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O2.C2H6/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-2/h4-7H,8-11H2,1-3H3;1-2H3
InChIKeyPUQSKWHXUTVMHX-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.53
Rot. Bonds1

About tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane

tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane (PubChem CID 156798550) has the molecular formula C17H27BrN2O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
PubChem CID156798550
Molecular FormulaC17H27BrN2O2
Molecular Weight371.32 g/mol
Exact Mass370.13
IUPAC Nametert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O2.C2H6/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-2/h4-7H,8-11H2,1-3H3;1-2H3
InChIKeyPUQSKWHXUTVMHX-UHFFFAOYSA-N
XLogP4.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine
CID 158094171
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane (CID 156798550) is tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane?
The InChIKey is PUQSKWHXUTVMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2.C2H6/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-2/h4-7H,8-11H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane?
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane has a molecular weight of 371.32 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane is sourced from PubChem (CID 156798550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).