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

C15H15F2NO3 — CID 79192378

IUPAC4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CCc1ccc(F)c(F)c1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C15H15F2NO3/c16-12-5-1-9(7-13(12)17)2-6-14(19)18-11-4-3-10(8-11)15(20)21/h1,3-5,7,10-11H,2,6,8H2,(H,18,19)(H,20,21)
InChIKeyLQSFCNCGIRMMSD-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.04
Rot. Bonds5

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

4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79192378) has the molecular formula C15H15F2NO3 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79192378
Molecular FormulaC15H15F2NO3
Molecular Weight295.29 g/mol
Exact Mass295.10
IUPAC Name4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CCc1ccc(F)c(F)c1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C15H15F2NO3/c16-12-5-1-9(7-13(12)17)2-6-14(19)18-11-4-3-10(8-11)15(20)21/h1,3-5,7,10-11H,2,6,8H2,(H,18,19)(H,20,21)
InChIKeyLQSFCNCGIRMMSD-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79192378) is 4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(CCc1ccc(F)c(F)c1)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is LQSFCNCGIRMMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO3/c16-12-5-1-9(7-13(12)17)2-6-14(19)18-11-4-3-10(8-11)15(20)21/h1,3-5,7,10-11H,2,6,8H2,(H,18,19)(H,20,21).
What are the key properties of 4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79192378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).