4,5-difluoropyrrolidine-1,3-dicarboxylic acid

C6H7F2NO4 — CID 22181540

IUPAC4,5-difluoropyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)C(F)C1F
InChIInChI=1S/C6H7F2NO4/c7-3-2(5(10)11)1-9(4(3)8)6(12)13/h2-4H,1H2,(H,10,11)(H,12,13)
InChIKeyBDSJTHMNEMSYLU-UHFFFAOYSA-N
MW195.12 g/mol
LogP0.31
Rot. Bonds1

About 4,5-difluoropyrrolidine-1,3-dicarboxylic acid

4,5-difluoropyrrolidine-1,3-dicarboxylic acid (PubChem CID 22181540) has the molecular formula C6H7F2NO4 and a molecular weight of 195.12 g/mol. Its IUPAC name is 4,5-difluoropyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5-difluoropyrrolidine-1,3-dicarboxylic acid
PubChem CID22181540
Molecular FormulaC6H7F2NO4
Molecular Weight195.12 g/mol
Exact Mass195.03
IUPAC Name4,5-difluoropyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)C(F)C1F
InChIInChI=1S/C6H7F2NO4/c7-3-2(5(10)11)1-9(4(3)8)6(12)13/h2-4H,1H2,(H,10,11)(H,12,13)
InChIKeyBDSJTHMNEMSYLU-UHFFFAOYSA-N
XLogP0.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.12
LogP ≤ 50.31
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 4,5-difluoropyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 4,5-difluoropyrrolidine-1,3-dicarboxylic acid (CID 22181540) is 4,5-difluoropyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 4,5-difluoropyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 4,5-difluoropyrrolidine-1,3-dicarboxylic acid is O=C(O)C1CN(C(=O)O)C(F)C1F.
What is the InChIKey of 4,5-difluoropyrrolidine-1,3-dicarboxylic acid?
The InChIKey is BDSJTHMNEMSYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2NO4/c7-3-2(5(10)11)1-9(4(3)8)6(12)13/h2-4H,1H2,(H,10,11)(H,12,13).
What are the key properties of 4,5-difluoropyrrolidine-1,3-dicarboxylic acid?
4,5-difluoropyrrolidine-1,3-dicarboxylic acid has a molecular weight of 195.12 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoropyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 22181540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).