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

C12H20F2N2O4 — CID 103205839

IUPAC3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C12H20F2N2O4/c13-10(14)9-20-8-2-11(17)16-6-4-15(5-7-16)3-1-12(18)19/h10H,1-9H2,(H,18,19)
InChIKeyAQVWTXLCPPJCJX-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.28
Rot. Bonds8

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

3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid (PubChem CID 103205839) has the molecular formula C12H20F2N2O4 and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
PubChem CID103205839
Molecular FormulaC12H20F2N2O4
Molecular Weight294.30 g/mol
Exact Mass294.14
IUPAC Name3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C12H20F2N2O4/c13-10(14)9-20-8-2-11(17)16-6-4-15(5-7-16)3-1-12(18)19/h10H,1-9H2,(H,18,19)
InChIKeyAQVWTXLCPPJCJX-UHFFFAOYSA-N
XLogP0.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid (CID 103205839) is 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)CCOCC(F)F)CC1.
What is the InChIKey of 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is AQVWTXLCPPJCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O4/c13-10(14)9-20-8-2-11(17)16-6-4-15(5-7-16)3-1-12(18)19/h10H,1-9H2,(H,18,19).
What are the key properties of 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 294.30 g/mol, XLogP of 0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 103205839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).