3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid

C12H13NO3 — CID 58790246

IUPAC3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C12H13NO3/c1-12(11(15)16)7-8-13(10(12)14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyUEMWXYBZHJIITB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.51
Rot. Bonds2

About 3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid

3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid (PubChem CID 58790246) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
PubChem CID58790246
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C12H13NO3/c1-12(11(15)16)7-8-13(10(12)14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyUEMWXYBZHJIITB-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid (CID 58790246) is 3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2ccccc2)C1=O.
What is the InChIKey of 3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is UEMWXYBZHJIITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(11(15)16)7-8-13(10(12)14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid?
3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58790246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).