1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid

C13H15NO3 — CID 117003708

IUPAC1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1cccc(C)c1N1C(=O)CCC1C(=O)O
InChIInChI=1S/C13H15NO3/c1-8-4-3-5-9(2)12(8)14-10(13(16)17)6-7-11(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKeySQRBCIBYKUYMCV-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.88
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid

1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 117003708) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID117003708
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1cccc(C)c1N1C(=O)CCC1C(=O)O
InChIInChI=1S/C13H15NO3/c1-8-4-3-5-9(2)12(8)14-10(13(16)17)6-7-11(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKeySQRBCIBYKUYMCV-UHFFFAOYSA-N
XLogP1.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid (CID 117003708) is 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid is Cc1cccc(C)c1N1C(=O)CCC1C(=O)O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is SQRBCIBYKUYMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-4-3-5-9(2)12(8)14-10(13(16)17)6-7-11(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 117003708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).