4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid

C19H28F6N4O8 — CID 175346228

IUPAC4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.O=C(O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C13H18F6N2O4.C6H10N2O4/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19;9-5(10)7-1-2-8(4-3-7)6(11)12/h8H,4-7H2,1-3H3;1-4H2,(H,9,10)(H,11,12)
InChIKeyQJGHQLIWRJOMFY-UHFFFAOYSA-N
MW554.44 g/mol
LogP3.13
Rot. Bonds1

About 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid

4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid (PubChem CID 175346228) has the molecular formula C19H28F6N4O8 and a molecular weight of 554.44 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid
PubChem CID175346228
Molecular FormulaC19H28F6N4O8
Molecular Weight554.44 g/mol
Exact Mass554.18
IUPAC Name4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.O=C(O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C13H18F6N2O4.C6H10N2O4/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19;9-5(10)7-1-2-8(4-3-7)6(11)12/h8H,4-7H2,1-3H3;1-4H2,(H,9,10)(H,11,12)
InChIKeyQJGHQLIWRJOMFY-UHFFFAOYSA-N
XLogP3.13
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-Tert-butyl 4-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate
CID 71656523
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate
CID 134496688
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;ethane
CID 156896870
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate
CID 157297279
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;methane
CID 158050921
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;methane;2,2,2-trifluoroacetic acid;1,1,1-trifluoropropan-2-one
CID 158206245
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 158720015
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 158720016
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 158926729
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 159549927
4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate
CID 162570044
tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate
CID 159501025

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid?
The IUPAC name of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid (CID 175346228) is 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid?
The canonical SMILES for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.O=C(O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid?
The InChIKey is QJGHQLIWRJOMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O4.C6H10N2O4/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19;9-5(10)7-1-2-8(4-3-7)6(11)12/h8H,4-7H2,1-3H3;1-4H2,(H,9,10)(H,11,12).
What are the key properties of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid?
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid has a molecular weight of 554.44 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 175346228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).