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

C26H39F12N3O7 — CID 159549927

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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(C(F)(F)F)C(F)(F)F.[2H]C1([2H])CC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[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]
InChIInChI=1S/C13H18F6N2O4.C10H19NO2.C3H2F6O/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;1-10(2,3)13-9(12)11-7-5-4-6-8-11;4-2(5,6)1(10)3(7,8)9/h8H,4-7H2,1-3H3;4-8H2,1-3H3;1,10H/i4D2,5D2,6D2,7D2;5D2,6D2,7D2,8D2;
InChIKeyMFGIGNXHJDJUKI-PNJMBPJVSA-N
MW749.69 g/mol
LogP7.05
Rot. Bonds1

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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol

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 (PubChem CID 159549927) has the molecular formula C26H39F12N3O7 and a molecular weight of 749.69 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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol.

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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID159549927
Molecular FormulaC26H39F12N3O7
Molecular Weight749.69 g/mol
Exact Mass749.36
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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(C(F)(F)F)C(F)(F)F.[2H]C1([2H])CC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[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]
InChIInChI=1S/C13H18F6N2O4.C10H19NO2.C3H2F6O/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;1-10(2,3)13-9(12)11-7-5-4-6-8-11;4-2(5,6)1(10)3(7,8)9/h8H,4-7H2,1-3H3;4-8H2,1-3H3;1,10H/i4D2,5D2,6D2,7D2;5D2,6D2,7D2,8D2;
InChIKeyMFGIGNXHJDJUKI-PNJMBPJVSA-N
XLogP7.05
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.69
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

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
Tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;ethane
CID 162726298
Tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylpiperidine-1-carboxylate
CID 164100659
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
tert-butyl (3R,4S)-4-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl (3S,4R)-4-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate
CID 176470388
cis-1-Boc-4-hydroxy-2-(trifluoromethyl)piperidine
CID 176472250
Tert-butyl 2,2,3,3,4,5,5,6,6-nonadeuterio-4-hydroxypiperidine-1-carboxylate
CID 157880902
tert-butyl (3R,5S)-3,5-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,5R)-3,5-difluoro-4-hydroxypiperidine-1-carboxylate;methane
CID 157948655
Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate
CID 159235145
tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate
CID 159501025
Tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
CID 159729960
tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 161178449

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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?
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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol (CID 159549927) 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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol.
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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?
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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol is OC(C(F)(F)F)C(F)(F)F.[2H]C1([2H])CC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].[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].
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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is MFGIGNXHJDJUKI-PNJMBPJVSA-N. The full InChI is InChI=1S/C13H18F6N2O4.C10H19NO2.C3H2F6O/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;1-10(2,3)13-9(12)11-7-5-4-6-8-11;4-2(5,6)1(10)3(7,8)9/h8H,4-7H2,1-3H3;4-8H2,1-3H3;1,10H/i4D2,5D2,6D2,7D2;5D2,6D2,7D2,8D2;.
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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?
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 has a molecular weight of 749.69 g/mol, XLogP of 7.05, 1 rotatable bonds, 1 hydrogen bond donors, and 7 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;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 159549927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).