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

C10H15F3N2O4 — CID 61171569

IUPAC3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O4/c11-10(12,13)7-19-9(18)15-5-3-14(4-6-15)2-1-8(16)17/h1-7H2,(H,16,17)
InChIKeyHHMYTVWCJQHMEX-UHFFFAOYSA-N
MW284.23 g/mol
LogP0.78
Rot. Bonds4

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

3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid (PubChem CID 61171569) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid
PubChem CID61171569
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O4/c11-10(12,13)7-19-9(18)15-5-3-14(4-6-15)2-1-8(16)17/h1-7H2,(H,16,17)
InChIKeyHHMYTVWCJQHMEX-UHFFFAOYSA-N
XLogP0.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid (CID 61171569) is 3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is HHMYTVWCJQHMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c11-10(12,13)7-19-9(18)15-5-3-14(4-6-15)2-1-8(16)17/h1-7H2,(H,16,17).
What are the key properties of 3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid?
3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 284.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61171569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).