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

C23H29F15N4O8 — CID 158720015

IUPAC4-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
SMILESO=C(O)C(F)(F)F.[2H]C1([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C1([2H])[2H]
InChIInChI=1S/C13H18F6N2O4.C8H10F6N2O2.C2HF3O2/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;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16;3-2(4,5)1(6)7/h8H,4-7H2,1-3H3;5,15H,1-4H2;(H,6,7)/i4D2,5D2,6D2,7D2;1D2,2D2,3D2,4D2;
InChIKeyMPPAQRCMCKVCDG-CFVSRERGSA-N
MW790.57 g/mol
LogP5.32
Rot. Bonds2

About 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

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 (PubChem CID 158720015) has the molecular formula C23H29F15N4O8 and a molecular weight of 790.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158720015
Molecular FormulaC23H29F15N4O8
Molecular Weight790.57 g/mol
Exact Mass790.28
IUPAC Name4-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
SMILESO=C(O)C(F)(F)F.[2H]C1([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C1([2H])[2H]
InChIInChI=1S/C13H18F6N2O4.C8H10F6N2O2.C2HF3O2/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;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16;3-2(4,5)1(6)7/h8H,4-7H2,1-3H3;5,15H,1-4H2;(H,6,7)/i4D2,5D2,6D2,7D2;1D2,2D2,3D2,4D2;
InChIKeyMPPAQRCMCKVCDG-CFVSRERGSA-N
XLogP5.32
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid
CID 118256147
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) 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) piperazine-1,4-dicarboxylate;chloromethane;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;methane;propan-2-yl acetate;dihydrochloride
CID 159639561
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-yl piperazine-1-carboxylate;hydrochloride
CID 159790616
tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
CID 160266225
Tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
CID 160266226
Tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
CID 160391409
tert-butyl N-methyl-N-(2-morpholin-4-ylethyl)carbamate;N-methyl-2-morpholin-4-ylethanamine;2,2,2-trifluoroacetic acid
CID 160459123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.[2H]C1([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is MPPAQRCMCKVCDG-CFVSRERGSA-N. The full InChI is InChI=1S/C13H18F6N2O4.C8H10F6N2O2.C2HF3O2/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;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16;3-2(4,5)1(6)7/h8H,4-7H2,1-3H3;5,15H,1-4H2;(H,6,7)/i4D2,5D2,6D2,7D2;1D2,2D2,3D2,4D2;.
What are the key properties of 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?
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 has a molecular weight of 790.57 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 8 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) 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 is sourced from PubChem (CID 158720015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).