4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid

C13H13F2NO4 — CID 126643866

IUPAC4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCCOc1cc(F)c(C2CNC(=O)C2C(=O)O)c(F)c1
InChIInChI=1S/C13H13F2NO4/c1-2-20-6-3-8(14)10(9(15)4-6)7-5-16-12(17)11(7)13(18)19/h3-4,7,11H,2,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyNLSRLQFEPKAVRI-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.28
Rot. Bonds4

About 4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid

4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 126643866) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID126643866
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCCOc1cc(F)c(C2CNC(=O)C2C(=O)O)c(F)c1
InChIInChI=1S/C13H13F2NO4/c1-2-20-6-3-8(14)10(9(15)4-6)7-5-16-12(17)11(7)13(18)19/h3-4,7,11H,2,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyNLSRLQFEPKAVRI-UHFFFAOYSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 126643866) is 4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid is CCOc1cc(F)c(C2CNC(=O)C2C(=O)O)c(F)c1.
What is the InChIKey of 4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NLSRLQFEPKAVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-2-20-6-3-8(14)10(9(15)4-6)7-5-16-12(17)11(7)13(18)19/h3-4,7,11H,2,5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid?
4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 285.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 126643866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).