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

C14H19F6NO4 — CID 89137928

IUPAC1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H19F6NO4/c1-12(2,3)25-11(23)21-6-4-8(5-7-21)9(22)24-10(13(15,16)17)14(18,19)20/h8,10H,4-7H2,1-3H3
InChIKeyVKDAXIANSNPPPJ-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.67
Rot. Bonds2

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

1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate (PubChem CID 89137928) has the molecular formula C14H19F6NO4 and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate
PubChem CID89137928
Molecular FormulaC14H19F6NO4
Molecular Weight379.30 g/mol
Exact Mass379.12
IUPAC Name1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H19F6NO4/c1-12(2,3)25-11(23)21-6-4-8(5-7-21)9(22)24-10(13(15,16)17)14(18,19)20/h8,10H,4-7H2,1-3H3
InChIKeyVKDAXIANSNPPPJ-UHFFFAOYSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate (CID 89137928) is 1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate?
The InChIKey is VKDAXIANSNPPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6NO4/c1-12(2,3)25-11(23)21-6-4-8(5-7-21)9(22)24-10(13(15,16)17)14(18,19)20/h8,10H,4-7H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate has a molecular weight of 379.30 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 89137928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).