1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H11F2NO3 — CID 82818835

IUPAC1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(N2CCC(C(=O)O)C2=O)c1F
InChIInChI=1S/C12H11F2NO3/c1-6-2-3-8(13)10(9(6)14)15-5-4-7(11(15)16)12(17)18/h2-3,7H,4-5H2,1H3,(H,17,18)
InChIKeyPOSWFMZSNQAGGL-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.71
Rot. Bonds2

About 1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 82818835) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID82818835
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(N2CCC(C(=O)O)C2=O)c1F
InChIInChI=1S/C12H11F2NO3/c1-6-2-3-8(13)10(9(6)14)15-5-4-7(11(15)16)12(17)18/h2-3,7H,4-5H2,1H3,(H,17,18)
InChIKeyPOSWFMZSNQAGGL-UHFFFAOYSA-N
XLogP1.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 82818835) is 1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid is Cc1ccc(F)c(N2CCC(C(=O)O)C2=O)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is POSWFMZSNQAGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-6-2-3-8(13)10(9(6)14)15-5-4-7(11(15)16)12(17)18/h2-3,7H,4-5H2,1H3,(H,17,18).
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82818835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).