tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane

C17H28N2O2 — CID 167653835

IUPACtert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
SMILESC.Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C16H24N2O2.CH4/c1-13-5-7-14(8-6-13)17-9-11-18(12-10-17)15(19)20-16(2,3)4;/h5-8H,9-12H2,1-4H3;1H4
InChIKeyQYPMFBMBVWRRIX-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.69
Rot. Bonds1

About tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane

tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane (PubChem CID 167653835) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
PubChem CID167653835
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nametert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
SMILESC.Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C16H24N2O2.CH4/c1-13-5-7-14(8-6-13)17-9-11-18(12-10-17)15(19)20-16(2,3)4;/h5-8H,9-12H2,1-4H3;1H4
InChIKeyQYPMFBMBVWRRIX-UHFFFAOYSA-N
XLogP3.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
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-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
CID 138498080
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750
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-methylphenyl)piperazine-1-carboxylate;methane?
The IUPAC name of tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane (CID 167653835) is tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane is C.Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane?
The InChIKey is QYPMFBMBVWRRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.CH4/c1-13-5-7-14(8-6-13)17-9-11-18(12-10-17)15(19)20-16(2,3)4;/h5-8H,9-12H2,1-4H3;1H4.
What are the key properties of tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane?
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane has a molecular weight of 292.42 g/mol, XLogP of 3.69, 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-methylphenyl)piperazine-1-carboxylate;methane is sourced from PubChem (CID 167653835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).