(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid

C8H11F3N2O4 — CID 166746439

IUPAC(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)C(F)(F)F)[C@@H](CO)C1
InChIInChI=1S/C8H11F3N2O4/c9-8(10,11)6(15)13-2-1-12(7(16)17)3-5(13)4-14/h5,14H,1-4H2,(H,16,17)/t5-/m1/s1
InChIKeyQZMLSFYMFYASQB-RXMQYKEDSA-N
MW256.18 g/mol
LogP-0.27
Rot. Bonds1

About (3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid

(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid (PubChem CID 166746439) has the molecular formula C8H11F3N2O4 and a molecular weight of 256.18 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
PubChem CID166746439
Molecular FormulaC8H11F3N2O4
Molecular Weight256.18 g/mol
Exact Mass256.07
IUPAC Name(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)C(F)(F)F)[C@@H](CO)C1
InChIInChI=1S/C8H11F3N2O4/c9-8(10,11)6(15)13-2-1-12(7(16)17)3-5(13)4-14/h5,14H,1-4H2,(H,16,17)/t5-/m1/s1
InChIKeyQZMLSFYMFYASQB-RXMQYKEDSA-N
XLogP-0.27
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid (CID 166746439) is (3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)C(F)(F)F)[C@@H](CO)C1.
What is the InChIKey of (3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
The InChIKey is QZMLSFYMFYASQB-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H11F3N2O4/c9-8(10,11)6(15)13-2-1-12(7(16)17)3-5(13)4-14/h5,14H,1-4H2,(H,16,17)/t5-/m1/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid has a molecular weight of 256.18 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 166746439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).