1-(difluoromethyl)pyrrolidine-2-carboxylic acid

C6H9F2NO2 — CID 68784141

IUPAC1-(difluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(F)F
InChIInChI=1S/C6H9F2NO2/c7-6(8)9-3-1-2-4(9)5(10)11/h4,6H,1-3H2,(H,10,11)
InChIKeySHIMKTWZIWQXMK-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.76
Rot. Bonds2

About 1-(difluoromethyl)pyrrolidine-2-carboxylic acid

1-(difluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 68784141) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is 1-(difluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID68784141
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name1-(difluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(F)F
InChIInChI=1S/C6H9F2NO2/c7-6(8)9-3-1-2-4(9)5(10)11/h4,6H,1-3H2,(H,10,11)
InChIKeySHIMKTWZIWQXMK-UHFFFAOYSA-N
XLogP0.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(difluoromethyl)pyrrolidine-2-carboxylic 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 1-(difluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(difluoromethyl)pyrrolidine-2-carboxylic acid (CID 68784141) is 1-(difluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(difluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(difluoromethyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(F)F.
What is the InChIKey of 1-(difluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SHIMKTWZIWQXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c7-6(8)9-3-1-2-4(9)5(10)11/h4,6H,1-3H2,(H,10,11).
What are the key properties of 1-(difluoromethyl)pyrrolidine-2-carboxylic acid?
1-(difluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 165.14 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68784141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).