2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid

C7H9F2NO3 — CID 174189890

IUPAC2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESCC(=O)C1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C7H9F2NO3/c1-4(11)5-2-7(8,9)3-10(5)6(12)13/h5H,2-3H2,1H3,(H,12,13)
InChIKeyXFEGPHSLSGCKNL-UHFFFAOYSA-N
MW193.15 g/mol
LogP0.96
Rot. Bonds1

About 2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid

2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid (PubChem CID 174189890) has the molecular formula C7H9F2NO3 and a molecular weight of 193.15 g/mol. Its IUPAC name is 2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid
PubChem CID174189890
Molecular FormulaC7H9F2NO3
Molecular Weight193.15 g/mol
Exact Mass193.06
IUPAC Name2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESCC(=O)C1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C7H9F2NO3/c1-4(11)5-2-7(8,9)3-10(5)6(12)13/h5H,2-3H2,1H3,(H,12,13)
InChIKeyXFEGPHSLSGCKNL-UHFFFAOYSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid?
The IUPAC name of 2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid (CID 174189890) is 2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid is CC(=O)C1CC(F)(F)CN1C(=O)O.
What is the InChIKey of 2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid?
The InChIKey is XFEGPHSLSGCKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO3/c1-4(11)5-2-7(8,9)3-10(5)6(12)13/h5H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid?
2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid has a molecular weight of 193.15 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174189890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).