3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C6H9F2NO3 — CID 90020538

IUPAC3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(F)C(F)C1CO
InChIInChI=1S/C6H9F2NO3/c7-3-1-9(6(11)12)4(2-10)5(3)8/h3-5,10H,1-2H2,(H,11,12)
InChIKeyJQNRIRGYNRNQAH-UHFFFAOYSA-N
MW181.14 g/mol
LogP0.02
Rot. Bonds1

About 3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 90020538) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is 3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID90020538
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(F)C(F)C1CO
InChIInChI=1S/C6H9F2NO3/c7-3-1-9(6(11)12)4(2-10)5(3)8/h3-5,10H,1-2H2,(H,11,12)
InChIKeyJQNRIRGYNRNQAH-UHFFFAOYSA-N
XLogP0.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 90020538) is 3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CC(F)C(F)C1CO.
What is the InChIKey of 3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JQNRIRGYNRNQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3/c7-3-1-9(6(11)12)4(2-10)5(3)8/h3-5,10H,1-2H2,(H,11,12).
What are the key properties of 3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 181.14 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90020538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).