3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid

C11H18F3N3O3 — CID 43522396

IUPAC3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c12-11(13,14)8-15-9(18)7-17-5-3-16(4-6-17)2-1-10(19)20/h1-8H2,(H,15,18)(H,19,20)
InChIKeyASNDRLBTFDAFBC-UHFFFAOYSA-N
MW297.28 g/mol
LogP-0.24
Rot. Bonds6

About 3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid

3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 43522396) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid
PubChem CID43522396
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c12-11(13,14)8-15-9(18)7-17-5-3-16(4-6-17)2-1-10(19)20/h1-8H2,(H,15,18)(H,19,20)
InChIKeyASNDRLBTFDAFBC-UHFFFAOYSA-N
XLogP-0.24
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-1-(piperazin-1-yl)propan-1-one; trifluoroacetic acid
CID 154577427
(3S)-3-(aminomethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 44250140
3-(3-Oxopiperazin-1-yl)propanoic acid
CID 28533671
1-(2-Fluoroethyl)-2-oxopiperazine trifluoroacetate
CID 22716476
1-Ethylpiperazin-2-one trifluoroacetate salt
CID 66941853
1-Butylpiperazin-2-one;2,2,2-trifluoroacetic acid
CID 67085070
1-Propylpiperazin-2-one;2,2,2-trifluoroacetic acid
CID 67085125
(3R)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
CID 71252823
(2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid
CID 71253273
3-[[2-(Dimethylamino)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
CID 87130165
3-[Bis[2-[(trifluoroacetyl)amino]ethyl]amino]propanoic acid
CID 89037047
N,N-dimethyl-2-piperazin-1-ylacetamide;2,2,2-trifluoroacetic acid
CID 146455413

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid (CID 43522396) is 3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is ASNDRLBTFDAFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c12-11(13,14)8-15-9(18)7-17-5-3-16(4-6-17)2-1-10(19)20/h1-8H2,(H,15,18)(H,19,20).
What are the key properties of 3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid?
3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 297.28 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).