(2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid

C6H9F2NO2 — CID 67317569

IUPAC(2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1CC(F)(F)C[C@H]1C(=O)O
InChIInChI=1S/C6H9F2NO2/c1-9-3-6(7,8)2-4(9)5(10)11/h4H,2-3H2,1H3,(H,10,11)/t4-/m0/s1
InChIKeyCWWIFJQKJYXFQK-BYPYZUCNSA-N
MW165.14 g/mol
LogP0.41
Rot. Bonds1

About (2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid

(2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 67317569) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid
PubChem CID67317569
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name(2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1CC(F)(F)C[C@H]1C(=O)O
InChIInChI=1S/C6H9F2NO2/c1-9-3-6(7,8)2-4(9)5(10)11/h4H,2-3H2,1H3,(H,10,11)/t4-/m0/s1
InChIKeyCWWIFJQKJYXFQK-BYPYZUCNSA-N
XLogP0.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid (CID 67317569) is (2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid is CN1CC(F)(F)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is CWWIFJQKJYXFQK-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-9-3-6(7,8)2-4(9)5(10)11/h4H,2-3H2,1H3,(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid?
(2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 165.14 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67317569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).