4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid

C11H15F2NO4 — CID 103206107

IUPAC4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CCOCC(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C11H15F2NO4/c12-9(13)6-18-4-3-10(15)14-8-2-1-7(5-8)11(16)17/h1-2,7-9H,3-6H2,(H,14,15)(H,16,17)
InChIKeyBQPNDCHBLKJZGG-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.80
Rot. Bonds7

About 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid

4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 103206107) has the molecular formula C11H15F2NO4 and a molecular weight of 263.24 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID103206107
Molecular FormulaC11H15F2NO4
Molecular Weight263.24 g/mol
Exact Mass263.10
IUPAC Name4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CCOCC(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C11H15F2NO4/c12-9(13)6-18-4-3-10(15)14-8-2-1-7(5-8)11(16)17/h1-2,7-9H,3-6H2,(H,14,15)(H,16,17)
InChIKeyBQPNDCHBLKJZGG-UHFFFAOYSA-N
XLogP0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid (CID 103206107) is 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(CCOCC(F)F)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is BQPNDCHBLKJZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO4/c12-9(13)6-18-4-3-10(15)14-8-2-1-7(5-8)11(16)17/h1-2,7-9H,3-6H2,(H,14,15)(H,16,17).
What are the key properties of 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 263.24 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 103206107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).