bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane

C25H48N4O6 — CID 157261220

IUPACbis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane
SMILESC.CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C12H22N2O3.CH4/c2*1-5-10(15)13-6-8-14(9-7-13)11(16)17-12(2,3)4;/h2*5-9H2,1-4H3;1H4
InChIKeyAXMCQZLYBZRQTP-UHFFFAOYSA-N
MW500.68 g/mol
LogP3.59
Rot. Bonds2

About bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane

bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane (PubChem CID 157261220) has the molecular formula C25H48N4O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane.

Molecular Properties

Compound Namebis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane
PubChem CID157261220
Molecular FormulaC25H48N4O6
Molecular Weight500.68 g/mol
Exact Mass500.36
IUPAC Namebis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane
SMILESC.CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C12H22N2O3.CH4/c2*1-5-10(15)13-6-8-14(9-7-13)11(16)17-12(2,3)4;/h2*5-9H2,1-4H3;1H4
InChIKeyAXMCQZLYBZRQTP-UHFFFAOYSA-N
XLogP3.59
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[2-[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethyl]-2,6-dioxo-1,5-diazocan-1-yl]acetyl]piperazine-1-carboxylate
CID 18752846
Tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
Tert-butyl 4-[1-(4-propylpiperazin-1-yl)propan-2-yl]piperazine-1-carboxylate
CID 20872285
Tert-butyl 4-propanoylpiperazine-1-carboxylate
CID 53912923
Tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
CID 54128689
1,1'-Bis(1,1-dimethylethyl) 4,4'-(1,2-ethanediyl)bis[1-piperazinecarboxylate]
CID 57665786
Tert-butyl 4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pentyl]piperazine-1-carboxylate
CID 57665794
Bis(tert-butyl piperazin-4-ide-1-carboxylate);carbanide;chloroplatinum
CID 58718313
Bis(tert-butyl piperazin-4-ide-1-carboxylate);dichloroplatinum(2+)
CID 58718314
Tert-butyl 3-methyl-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 58735626
Tert-butyl 4-(3-oxo-3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 78860944
Di-tert-butyl 4,4'-carbonylbis(piperazine-1-carboxylate)
CID 127593338

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane?
The IUPAC name of bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane (CID 157261220) is bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane.
What is the SMILES notation for bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane?
The canonical SMILES for bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane is C.CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane?
The InChIKey is AXMCQZLYBZRQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22N2O3.CH4/c2*1-5-10(15)13-6-8-14(9-7-13)11(16)17-12(2,3)4;/h2*5-9H2,1-4H3;1H4.
What are the key properties of bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane?
bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane has a molecular weight of 500.68 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-propanoylpiperazine-1-carboxylate);methane is sourced from PubChem (CID 157261220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).