2-fluoroazetidine-3-carboxylic acid

C4H6FNO2 — CID 89401714

IUPAC2-fluoroazetidine-3-carboxylic acid
SMILESO=C(O)C1CNC1F
InChIInChI=1S/C4H6FNO2/c5-3-2(1-6-3)4(7)8/h2-3,6H,1H2,(H,7,8)
InChIKeySSWBYQJLQROHKH-UHFFFAOYSA-N
MW119.09 g/mol
LogP-0.41
Rot. Bonds1

About 2-fluoroazetidine-3-carboxylic acid

2-fluoroazetidine-3-carboxylic acid (PubChem CID 89401714) has the molecular formula C4H6FNO2 and a molecular weight of 119.09 g/mol. Its IUPAC name is 2-fluoroazetidine-3-carboxylic acid.

Molecular Properties

Compound Name2-fluoroazetidine-3-carboxylic acid
PubChem CID89401714
Molecular FormulaC4H6FNO2
Molecular Weight119.09 g/mol
Exact Mass119.04
IUPAC Name2-fluoroazetidine-3-carboxylic acid
SMILESO=C(O)C1CNC1F
InChIInChI=1S/C4H6FNO2/c5-3-2(1-6-3)4(7)8/h2-3,6H,1H2,(H,7,8)
InChIKeySSWBYQJLQROHKH-UHFFFAOYSA-N
XLogP-0.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.09
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroazetidine-3-carboxylic acid?
The IUPAC name of 2-fluoroazetidine-3-carboxylic acid (CID 89401714) is 2-fluoroazetidine-3-carboxylic acid.
What is the SMILES notation for 2-fluoroazetidine-3-carboxylic acid?
The canonical SMILES for 2-fluoroazetidine-3-carboxylic acid is O=C(O)C1CNC1F.
What is the InChIKey of 2-fluoroazetidine-3-carboxylic acid?
The InChIKey is SSWBYQJLQROHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FNO2/c5-3-2(1-6-3)4(7)8/h2-3,6H,1H2,(H,7,8).
What are the key properties of 2-fluoroazetidine-3-carboxylic acid?
2-fluoroazetidine-3-carboxylic acid has a molecular weight of 119.09 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroazetidine-3-carboxylic acid is sourced from PubChem (CID 89401714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).