4-fluoro-2-formylpyrrolidine-1-carboxylic acid

C6H8FNO3 — CID 126622500

IUPAC4-fluoro-2-formylpyrrolidine-1-carboxylic acid
SMILESO=CC1CC(F)CN1C(=O)O
InChIInChI=1S/C6H8FNO3/c7-4-1-5(3-9)8(2-4)6(10)11/h3-5H,1-2H2,(H,10,11)
InChIKeyMLEMJRRTSMIBJV-UHFFFAOYSA-N
MW161.13 g/mol
LogP0.28
Rot. Bonds1

About 4-fluoro-2-formylpyrrolidine-1-carboxylic acid

4-fluoro-2-formylpyrrolidine-1-carboxylic acid (PubChem CID 126622500) has the molecular formula C6H8FNO3 and a molecular weight of 161.13 g/mol. Its IUPAC name is 4-fluoro-2-formylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2-formylpyrrolidine-1-carboxylic acid
PubChem CID126622500
Molecular FormulaC6H8FNO3
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name4-fluoro-2-formylpyrrolidine-1-carboxylic acid
SMILESO=CC1CC(F)CN1C(=O)O
InChIInChI=1S/C6H8FNO3/c7-4-1-5(3-9)8(2-4)6(10)11/h3-5H,1-2H2,(H,10,11)
InChIKeyMLEMJRRTSMIBJV-UHFFFAOYSA-N
XLogP0.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-formylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-2-formylpyrrolidine-1-carboxylic acid (CID 126622500) is 4-fluoro-2-formylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-2-formylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-2-formylpyrrolidine-1-carboxylic acid is O=CC1CC(F)CN1C(=O)O.
What is the InChIKey of 4-fluoro-2-formylpyrrolidine-1-carboxylic acid?
The InChIKey is MLEMJRRTSMIBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO3/c7-4-1-5(3-9)8(2-4)6(10)11/h3-5H,1-2H2,(H,10,11).
What are the key properties of 4-fluoro-2-formylpyrrolidine-1-carboxylic acid?
4-fluoro-2-formylpyrrolidine-1-carboxylic acid has a molecular weight of 161.13 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-formylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126622500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).