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

C12H20F2N2O4 — CID 103205937

IUPAC2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C12H20F2N2O4/c1-9(12(18)19)15-3-5-16(6-4-15)11(17)2-7-20-8-10(13)14/h9-10H,2-8H2,1H3,(H,18,19)
InChIKeyUEXCICZIYFMKOA-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.28
Rot. Bonds7

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

2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid (PubChem CID 103205937) has the molecular formula C12H20F2N2O4 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
PubChem CID103205937
Molecular FormulaC12H20F2N2O4
Molecular Weight294.30 g/mol
Exact Mass294.14
IUPAC Name2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C12H20F2N2O4/c1-9(12(18)19)15-3-5-16(6-4-15)11(17)2-7-20-8-10(13)14/h9-10H,2-8H2,1H3,(H,18,19)
InChIKeyUEXCICZIYFMKOA-UHFFFAOYSA-N
XLogP0.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid (CID 103205937) is 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)CCOCC(F)F)CC1.
What is the InChIKey of 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is UEXCICZIYFMKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O4/c1-9(12(18)19)15-3-5-16(6-4-15)11(17)2-7-20-8-10(13)14/h9-10H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 294.30 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 103205937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).