1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate

C9H13F3N2O4 — CID 61066997

IUPAC1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate
SMILESCOC(=O)N1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O4/c1-17-7(15)13-2-4-14(5-3-13)8(16)18-6-9(10,11)12/h2-6H2,1H3
InChIKeyLRIOUPOONJROGV-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.07
Rot. Bonds1

About 1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate

1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate (PubChem CID 61066997) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate
PubChem CID61066997
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate
SMILESCOC(=O)N1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O4/c1-17-7(15)13-2-4-14(5-3-13)8(16)18-6-9(10,11)12/h2-6H2,1H3
InChIKeyLRIOUPOONJROGV-UHFFFAOYSA-N
XLogP1.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate (CID 61066997) is 1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate is COC(=O)N1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate?
The InChIKey is LRIOUPOONJROGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-17-7(15)13-2-4-14(5-3-13)8(16)18-6-9(10,11)12/h2-6H2,1H3.
What are the key properties of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate?
1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate has a molecular weight of 270.21 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 61066997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).