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

C13H21F3N2O4 — CID 135248755

IUPAC4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H21F3N2O4/c1-9(13(14,15)16)21-10(19)17-5-7-18(8-6-17)11(20)22-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyNBWJBBCHBYMABN-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.63
Rot. Bonds1

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

4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate (PubChem CID 135248755) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate
PubChem CID135248755
Molecular FormulaC13H21F3N2O4
Molecular Weight326.31 g/mol
Exact Mass326.15
IUPAC Name4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H21F3N2O4/c1-9(13(14,15)16)21-10(19)17-5-7-18(8-6-17)11(20)22-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyNBWJBBCHBYMABN-UHFFFAOYSA-N
XLogP2.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.63
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-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate (CID 135248755) is 4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate is CC(OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate?
The InChIKey is NBWJBBCHBYMABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-9(13(14,15)16)21-10(19)17-5-7-18(8-6-17)11(20)22-12(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(1,1,1-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate has a molecular weight of 326.31 g/mol, XLogP of 2.63, 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-trifluoropropan-2-yl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 135248755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).