4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid

C6H6FNO3 — CID 71440165

IUPAC4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C1NC(C(=O)O)CC1=CF
InChIInChI=1S/C6H6FNO3/c7-2-3-1-4(6(10)11)8-5(3)9/h2,4H,1H2,(H,8,9)(H,10,11)
InChIKeyBKYZBGBJTOYQIX-UHFFFAOYSA-N
MW159.12 g/mol
LogP-0.19
Rot. Bonds1

About 4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid

4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 71440165) has the molecular formula C6H6FNO3 and a molecular weight of 159.12 g/mol. Its IUPAC name is 4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID71440165
Molecular FormulaC6H6FNO3
Molecular Weight159.12 g/mol
Exact Mass159.03
IUPAC Name4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C1NC(C(=O)O)CC1=CF
InChIInChI=1S/C6H6FNO3/c7-2-3-1-4(6(10)11)8-5(3)9/h2,4H,1H2,(H,8,9)(H,10,11)
InChIKeyBKYZBGBJTOYQIX-UHFFFAOYSA-N
XLogP-0.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid (CID 71440165) is 4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid is O=C1NC(C(=O)O)CC1=CF.
What is the InChIKey of 4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is BKYZBGBJTOYQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO3/c7-2-3-1-4(6(10)11)8-5(3)9/h2,4H,1H2,(H,8,9)(H,10,11).
What are the key properties of 4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid?
4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 159.12 g/mol, XLogP of -0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethylidene)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71440165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).