3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid

C13H14FNO3 — CID 105359955

IUPAC3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccc(C2(C)CC(=O)NC2C(=O)O)cc1F
InChIInChI=1S/C13H14FNO3/c1-7-3-4-8(5-9(7)14)13(2)6-10(16)15-11(13)12(17)18/h3-5,11H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYXPRGTZVPZGTQK-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.36
Rot. Bonds2

About 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid

3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 105359955) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID105359955
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccc(C2(C)CC(=O)NC2C(=O)O)cc1F
InChIInChI=1S/C13H14FNO3/c1-7-3-4-8(5-9(7)14)13(2)6-10(16)15-11(13)12(17)18/h3-5,11H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYXPRGTZVPZGTQK-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 105359955) is 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid is Cc1ccc(C2(C)CC(=O)NC2C(=O)O)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is YXPRGTZVPZGTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-7-3-4-8(5-9(7)14)13(2)6-10(16)15-11(13)12(17)18/h3-5,11H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 105359955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).