4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid

C11H17F2NO5 — CID 103206181

IUPAC4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid
SMILESO=C(CCOCC(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17F2NO5/c12-8(13)7-19-4-1-9(15)14-11(10(16)17)2-5-18-6-3-11/h8H,1-7H2,(H,14,15)(H,16,17)
InChIKeyRAINSNXFEPIKAT-UHFFFAOYSA-N
MW281.25 g/mol
LogP0.41
Rot. Bonds7

About 4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid

4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid (PubChem CID 103206181) has the molecular formula C11H17F2NO5 and a molecular weight of 281.25 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid
PubChem CID103206181
Molecular FormulaC11H17F2NO5
Molecular Weight281.25 g/mol
Exact Mass281.11
IUPAC Name4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid
SMILESO=C(CCOCC(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17F2NO5/c12-8(13)7-19-4-1-9(15)14-11(10(16)17)2-5-18-6-3-11/h8H,1-7H2,(H,14,15)(H,16,17)
InChIKeyRAINSNXFEPIKAT-UHFFFAOYSA-N
XLogP0.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
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 4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid (CID 103206181) is 4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid is O=C(CCOCC(F)F)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid?
The InChIKey is RAINSNXFEPIKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO5/c12-8(13)7-19-4-1-9(15)14-11(10(16)17)2-5-18-6-3-11/h8H,1-7H2,(H,14,15)(H,16,17).
What are the key properties of 4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid?
4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid has a molecular weight of 281.25 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoroethoxy)propanoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 103206181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).