1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C12H11F2NO3 — CID 66645076

IUPAC1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1Cc1c(F)cccc1F
InChIInChI=1S/C12H11F2NO3/c13-8-2-1-3-9(14)7(8)6-15-10(12(17)18)4-5-11(15)16/h1-3,10H,4-6H2,(H,17,18)
InChIKeyIGRNHNIGLNKDDF-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.54
Rot. Bonds3

About 1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 66645076) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID66645076
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1Cc1c(F)cccc1F
InChIInChI=1S/C12H11F2NO3/c13-8-2-1-3-9(14)7(8)6-15-10(12(17)18)4-5-11(15)16/h1-3,10H,4-6H2,(H,17,18)
InChIKeyIGRNHNIGLNKDDF-UHFFFAOYSA-N
XLogP1.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 66645076) is 1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is O=C(O)C1CCC(=O)N1Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is IGRNHNIGLNKDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-8-2-1-3-9(14)7(8)6-15-10(12(17)18)4-5-11(15)16/h1-3,10H,4-6H2,(H,17,18).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66645076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).