[2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate

C10H13F3N2O5 — CID 155797915

IUPAC[2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1CCN(C(=O)CO)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O5/c11-10(12,13)9(19)20-8(18)5-14-1-3-15(4-2-14)7(17)6-16/h16H,1-6H2
InChIKeyAYZOVVSTPQWHHG-UHFFFAOYSA-N
MW298.22 g/mol
LogP-1.25
Rot. Bonds3

About [2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate

[2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 155797915) has the molecular formula C10H13F3N2O5 and a molecular weight of 298.22 g/mol. Its IUPAC name is [2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID155797915
Molecular FormulaC10H13F3N2O5
Molecular Weight298.22 g/mol
Exact Mass298.08
IUPAC Name[2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1CCN(C(=O)CO)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O5/c11-10(12,13)9(19)20-8(18)5-14-1-3-15(4-2-14)7(17)6-16/h16H,1-6H2
InChIKeyAYZOVVSTPQWHHG-UHFFFAOYSA-N
XLogP-1.25
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-(2-Hydroxyethyl)piperazin-1-yl](oxo)acetic acid
CID 2051421
2-Morpholin-4-ylacetamide;2,2,2-trifluoroacetic acid
CID 68772351
[2-(4-Acetylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
CID 155797907
2-[4-(2-Hydroxyacetyl)piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 175087939
4-(2-Ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 176887167
Ethyl 2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate
CID 49718388
2-[4-(2,2,2-Trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid
CID 61171376
2-[2-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]acetic acid
CID 61327110
2-[2-Oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]acetic acid
CID 61328225
2-Oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid
CID 62971796
2-[[2-(2-Methylmorpholin-4-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257860
2-[[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263201

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate (CID 155797915) is [2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate is O=C(CN1CCN(C(=O)CO)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is AYZOVVSTPQWHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O5/c11-10(12,13)9(19)20-8(18)5-14-1-3-15(4-2-14)7(17)6-16/h16H,1-6H2.
What are the key properties of [2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 298.22 g/mol, XLogP of -1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-hydroxyacetyl)piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155797915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).