1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C12H11F2NO3 — CID 83192525

IUPAC1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2cccc(F)c2F)C1
InChIInChI=1S/C12H11F2NO3/c13-9-3-1-2-7(11(9)14)5-15-6-8(12(17)18)4-10(15)16/h1-3,8H,4-6H2,(H,17,18)
InChIKeyLCZDGXJLPQRGFE-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.40
Rot. Bonds3

About 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 83192525) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID83192525
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2cccc(F)c2F)C1
InChIInChI=1S/C12H11F2NO3/c13-9-3-1-2-7(11(9)14)5-15-6-8(12(17)18)4-10(15)16/h1-3,8H,4-6H2,(H,17,18)
InChIKeyLCZDGXJLPQRGFE-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694327
1-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683234
1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691482
1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 107349886
1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691481
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691551
4-(4-benzylpiperazine-1-carbonyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 113183434
4-chloro-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168688746
1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
N-benzyl-N-ethyl-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183425

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 83192525) is 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2cccc(F)c2F)C1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LCZDGXJLPQRGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-9-3-1-2-7(11(9)14)5-15-6-8(12(17)18)4-10(15)16/h1-3,8H,4-6H2,(H,17,18).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83192525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).