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

C13H18F6N2O4 — CID 71656523

IUPAC4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C13H18F6N2O4/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/h8H,4-7H2,1-3H3
InChIKeyKFKOIGPCBQDNIR-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.17
Rot. Bonds1

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

4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate (PubChem CID 71656523) has the molecular formula C13H18F6N2O4 and a molecular weight of 380.29 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.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate
PubChem CID71656523
Molecular FormulaC13H18F6N2O4
Molecular Weight380.29 g/mol
Exact Mass380.12
IUPAC Name4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C13H18F6N2O4/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/h8H,4-7H2,1-3H3
InChIKeyKFKOIGPCBQDNIR-UHFFFAOYSA-N
XLogP3.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.17
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-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate (CID 71656523) is 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate.
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?
The canonical SMILES for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)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?
The InChIKey is KFKOIGPCBQDNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O4/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/h8H,4-7H2,1-3H3.
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?
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate has a molecular weight of 380.29 g/mol, XLogP of 3.17, 1 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-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 71656523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).