2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

C11H18F3N3O3 — CID 64582925

IUPAC2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESCC(=O)NC(CN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H18F3N3O3/c1-8(18)15-9(10(19)20)6-16-2-4-17(5-3-16)7-11(12,13)14/h9H,2-7H2,1H3,(H,15,18)(H,19,20)
InChIKeyJWOTURQEBAGNBH-UHFFFAOYSA-N
MW297.28 g/mol
LogP-0.24
Rot. Bonds5

About 2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (PubChem CID 64582925) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
PubChem CID64582925
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESCC(=O)NC(CN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H18F3N3O3/c1-8(18)15-9(10(19)20)6-16-2-4-17(5-3-16)7-11(12,13)14/h9H,2-7H2,1H3,(H,15,18)(H,19,20)
InChIKeyJWOTURQEBAGNBH-UHFFFAOYSA-N
XLogP-0.24
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (CID 64582925) is 2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is CC(=O)NC(CN1CCN(CC(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The InChIKey is JWOTURQEBAGNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c1-8(18)15-9(10(19)20)6-16-2-4-17(5-3-16)7-11(12,13)14/h9H,2-7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid has a molecular weight of 297.28 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 64582925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).