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

C11H18F3N3O3 — CID 63227775

IUPAC2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c1-8(9(18)19)16-4-6-17(7-5-16)10(20)15-3-2-11(12,13)14/h8H,2-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyGFUNNTDYBDYWME-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.74
Rot. Bonds4

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

2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 63227775) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID63227775
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c1-8(9(18)19)16-4-6-17(7-5-16)10(20)15-3-2-11(12,13)14/h8H,2-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyGFUNNTDYBDYWME-UHFFFAOYSA-N
XLogP0.74
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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 2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid (CID 63227775) is 2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)NCCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is GFUNNTDYBDYWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c1-8(9(18)19)16-4-6-17(7-5-16)10(20)15-3-2-11(12,13)14/h8H,2-7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid?
2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 297.28 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,3-trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 63227775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).