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

C11H18F3N3O3 — CID 63227501

IUPAC3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)NCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c12-11(13,14)2-3-15-10(20)17-7-5-16(6-8-17)4-1-9(18)19/h1-8H2,(H,15,20)(H,18,19)
InChIKeyALPZNORDZNNNBE-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.74
Rot. Bonds5

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

3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 63227501) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID63227501
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)NCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c12-11(13,14)2-3-15-10(20)17-7-5-16(6-8-17)4-1-9(18)19/h1-8H2,(H,15,20)(H,18,19)
InChIKeyALPZNORDZNNNBE-UHFFFAOYSA-N
XLogP0.74
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid (CID 63227501) is 3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)NCCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is ALPZNORDZNNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c12-11(13,14)2-3-15-10(20)17-7-5-16(6-8-17)4-1-9(18)19/h1-8H2,(H,15,20)(H,18,19).
What are the key properties of 3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid?
3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 297.28 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 63227501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).