3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid

C7H9F2NO4 — CID 91098926

IUPAC3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)N1CCC(C(=O)O)(C(F)F)C1
InChIInChI=1S/C7H9F2NO4/c8-4(9)7(5(11)12)1-2-10(3-7)6(13)14/h4H,1-3H2,(H,11,12)(H,13,14)
InChIKeyAVNXACJIGQSPNT-UHFFFAOYSA-N
MW209.15 g/mol
LogP0.71
Rot. Bonds2

About 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid

3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 91098926) has the molecular formula C7H9F2NO4 and a molecular weight of 209.15 g/mol. Its IUPAC name is 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID91098926
Molecular FormulaC7H9F2NO4
Molecular Weight209.15 g/mol
Exact Mass209.05
IUPAC Name3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)N1CCC(C(=O)O)(C(F)F)C1
InChIInChI=1S/C7H9F2NO4/c8-4(9)7(5(11)12)1-2-10(3-7)6(13)14/h4H,1-3H2,(H,11,12)(H,13,14)
InChIKeyAVNXACJIGQSPNT-UHFFFAOYSA-N
XLogP0.71
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid (CID 91098926) is 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid is O=C(O)N1CCC(C(=O)O)(C(F)F)C1.
What is the InChIKey of 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is AVNXACJIGQSPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO4/c8-4(9)7(5(11)12)1-2-10(3-7)6(13)14/h4H,1-3H2,(H,11,12)(H,13,14).
What are the key properties of 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 209.15 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 91098926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).