1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H13NO3 — CID 4576309

IUPAC1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(N2CCC(C(=O)O)C2=O)c1
InChIInChI=1S/C12H13NO3/c1-8-3-2-4-9(7-8)13-6-5-10(11(13)14)12(15)16/h2-4,7,10H,5-6H2,1H3,(H,15,16)
InChIKeyCDYNQYZODLGTJT-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.43
Rot. Bonds2

About 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 4576309) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID4576309
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(N2CCC(C(=O)O)C2=O)c1
InChIInChI=1S/C12H13NO3/c1-8-3-2-4-9(7-8)13-6-5-10(11(13)14)12(15)16/h2-4,7,10H,5-6H2,1H3,(H,15,16)
InChIKeyCDYNQYZODLGTJT-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
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 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 4576309) is 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid is Cc1cccc(N2CCC(C(=O)O)C2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CDYNQYZODLGTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-3-2-4-9(7-8)13-6-5-10(11(13)14)12(15)16/h2-4,7,10H,5-6H2,1H3,(H,15,16).
What are the key properties of 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 4576309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).