tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate

C18H34N4O6S — CID 54128689

IUPACtert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H34N4O6S/c1-17(2,3)27-15(23)19-7-11-21(12-8-19)29(25,26)22-13-9-20(10-14-22)16(24)28-18(4,5)6/h7-14H2,1-6H3
InChIKeyNSTPKKGWXLBHEM-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.34
Rot. Bonds2

About tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 54128689) has the molecular formula C18H34N4O6S and a molecular weight of 434.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID54128689
Molecular FormulaC18H34N4O6S
Molecular Weight434.56 g/mol
Exact Mass434.22
IUPAC Nametert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H34N4O6S/c1-17(2,3)27-15(23)19-7-11-21(12-8-19)29(25,26)22-13-9-20(10-14-22)16(24)28-18(4,5)6/h7-14H2,1-6H3
InChIKeyNSTPKKGWXLBHEM-UHFFFAOYSA-N
XLogP1.34
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate (CID 54128689) is tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is NSTPKKGWXLBHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O6S/c1-17(2,3)27-15(23)19-7-11-21(12-8-19)29(25,26)22-13-9-20(10-14-22)16(24)28-18(4,5)6/h7-14H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 54128689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).