4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate

C14H20F6N2O4 — CID 162570044

IUPAC4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(CC(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H20F6N2O4/c1-12(2,3)26-11(24)22-6-4-21(5-7-22)10(23)25-9(14(18,19)20)8-13(15,16)17/h9H,4-8H2,1-3H3
InChIKeyDDZNCAUPQVTYFI-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.56
Rot. Bonds2

About 4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate (PubChem CID 162570044) has the molecular formula C14H20F6N2O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate
PubChem CID162570044
Molecular FormulaC14H20F6N2O4
Molecular Weight394.31 g/mol
Exact Mass394.13
IUPAC Name4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(CC(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H20F6N2O4/c1-12(2,3)26-11(24)22-6-4-21(5-7-22)10(23)25-9(14(18,19)20)8-13(15,16)17/h9H,4-8H2,1-3H3
InChIKeyDDZNCAUPQVTYFI-UHFFFAOYSA-N
XLogP3.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate (CID 162570044) is 4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(CC(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate?
The InChIKey is DDZNCAUPQVTYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6N2O4/c1-12(2,3)26-11(24)22-6-4-21(5-7-22)10(23)25-9(14(18,19)20)8-13(15,16)17/h9H,4-8H2,1-3H3.
What are the key properties of 4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate has a molecular weight of 394.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(1,1,1,4,4,4-hexafluorobutan-2-yl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 162570044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).