(2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid

C9H12F3N3O5 — CID 71253273

IUPAC(2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid
SMILESO=C(NCC(F)(F)F)[C@H]1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C9H12F3N3O5/c10-9(11,12)4-13-6(16)5-3-14(7(17)18)1-2-15(5)8(19)20/h5H,1-4H2,(H,13,16)(H,17,18)(H,19,20)/t5-/m1/s1
InChIKeyYZIIBVPIAAHYQL-RXMQYKEDSA-N
MW299.21 g/mol
LogP0.01
Rot. Bonds2

About (2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid

(2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid (PubChem CID 71253273) has the molecular formula C9H12F3N3O5 and a molecular weight of 299.21 g/mol. Its IUPAC name is (2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid
PubChem CID71253273
Molecular FormulaC9H12F3N3O5
Molecular Weight299.21 g/mol
Exact Mass299.07
IUPAC Name(2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid
SMILESO=C(NCC(F)(F)F)[C@H]1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C9H12F3N3O5/c10-9(11,12)4-13-6(16)5-3-14(7(17)18)1-2-15(5)8(19)20/h5H,1-4H2,(H,13,16)(H,17,18)(H,19,20)/t5-/m1/s1
InChIKeyYZIIBVPIAAHYQL-RXMQYKEDSA-N
XLogP0.01
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(aminomethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 44250140
N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 11447157
(S)-1-(Trifluoroacetyl)piperazine-2-carboxylic acid tert-butylamide
CID 54528768
(2S)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108516
CID 59108673
CID 59108673
(2R)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59111621
2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid
CID 59445956
[7-Oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid
CID 66939254
1-Propylpiperazin-2-one;2,2,2-trifluoroacetic acid
CID 67085125
2-Piperazinone, 1-cyclobutyl-, 2,2,2-trifluoroacetate (1:1)
CID 67085243
(3R)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
CID 71252823
(R)-1-(3-methylpiperazin-1-yl)ethanone 2,2,2-trifluoroacetate
CID 86690248

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid (CID 71253273) is (2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid is O=C(NCC(F)(F)F)[C@H]1CN(C(=O)O)CCN1C(=O)O.
What is the InChIKey of (2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid?
The InChIKey is YZIIBVPIAAHYQL-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12F3N3O5/c10-9(11,12)4-13-6(16)5-3-14(7(17)18)1-2-15(5)8(19)20/h5H,1-4H2,(H,13,16)(H,17,18)(H,19,20)/t5-/m1/s1.
What are the key properties of (2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid?
(2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid has a molecular weight of 299.21 g/mol, XLogP of 0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 71253273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).