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

Name: 3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₄FNO₃ — CID 105359955

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID	105359955
Molecular Formula	C₁₃H₁₄FNO₃
Molecular Weight	251.26 g/mol
Exact Mass	251.10
IUPAC Name	3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILES	Cc1ccc(C2(C)CC(=O)NC2C(=O)O)cc1F
InChI	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)
InChIKey	YXPRGTZVPZGTQK-UHFFFAOYSA-N
XLogP	1.36
TPSA	66.40 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.26
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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).

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Sources

PubChem CID 105359955 — identifiers, structure, computed properties (public domain)

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