3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid

C13H15NO3 — CID 105360038

IUPAC3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(C2CC(=O)NC2C(=O)O)c1
InChIInChI=1S/C13H15NO3/c1-7-3-8(2)5-9(4-7)10-6-11(15)14-12(10)13(16)17/h3-5,10,12H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWOPBPHSLOJOBLW-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.36
Rot. Bonds2

About 3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid

3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 105360038) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID105360038
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(C2CC(=O)NC2C(=O)O)c1
InChIInChI=1S/C13H15NO3/c1-7-3-8(2)5-9(4-7)10-6-11(15)14-12(10)13(16)17/h3-5,10,12H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWOPBPHSLOJOBLW-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
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-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid (CID 105360038) is 3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid is Cc1cc(C)cc(C2CC(=O)NC2C(=O)O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is WOPBPHSLOJOBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-7-3-8(2)5-9(4-7)10-6-11(15)14-12(10)13(16)17/h3-5,10,12H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 233.27 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-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 105360038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).