1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C13H15NO3 — CID 4516602

IUPAC1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccc(CN2C(=O)CCC2C(=O)O)cc1
InChIInChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)8-14-11(13(16)17)6-7-12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeyOJKNXYHTQNXSEG-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.57
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 4516602) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID4516602
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccc(CN2C(=O)CCC2C(=O)O)cc1
InChIInChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)8-14-11(13(16)17)6-7-12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeyOJKNXYHTQNXSEG-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 4516602) is 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is Cc1ccc(CN2C(=O)CCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is OJKNXYHTQNXSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)8-14-11(13(16)17)6-7-12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17).
What are the key properties of 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4516602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).