2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate

C11H17F3N2O4 — CID 78971791

IUPAC2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate
SMILESCOC(=O)CCN1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O4/c1-19-9(17)2-3-15-4-6-16(7-5-15)10(18)20-8-11(12,13)14/h2-8H2,1H3
InChIKeyXSAGVTWFJSYPPG-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.87
Rot. Bonds4

About 2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate

2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate (PubChem CID 78971791) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate
PubChem CID78971791
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate
SMILESCOC(=O)CCN1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O4/c1-19-9(17)2-3-15-4-6-16(7-5-15)10(18)20-8-11(12,13)14/h2-8H2,1H3
InChIKeyXSAGVTWFJSYPPG-UHFFFAOYSA-N
XLogP0.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate (CID 78971791) is 2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate is COC(=O)CCN1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate?
The InChIKey is XSAGVTWFJSYPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-19-9(17)2-3-15-4-6-16(7-5-15)10(18)20-8-11(12,13)14/h2-8H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate?
2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate is sourced from PubChem (CID 78971791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).