ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate

C11H18F3N3O3 — CID 60706516

IUPACethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c1-2-20-9(18)7-15-10(19)17-5-3-16(4-6-17)8-11(12,13)14/h2-8H2,1H3,(H,15,19)
InChIKeyUJGDTEWCCMFKBR-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.44
Rot. Bonds4

About ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate

ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate (PubChem CID 60706516) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate
PubChem CID60706516
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Nameethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c1-2-20-9(18)7-15-10(19)17-5-3-16(4-6-17)8-11(12,13)14/h2-8H2,1H3,(H,15,19)
InChIKeyUJGDTEWCCMFKBR-UHFFFAOYSA-N
XLogP0.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate (CID 60706516) is ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate?
The InChIKey is UJGDTEWCCMFKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c1-2-20-9(18)7-15-10(19)17-5-3-16(4-6-17)8-11(12,13)14/h2-8H2,1H3,(H,15,19).
What are the key properties of ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate?
ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate has a molecular weight of 297.28 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 60706516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).