1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C13H16N2O3 — CID 2922124

IUPAC1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C13H16N2O3/c1-14(2)10-3-5-11(6-4-10)15-8-9(13(17)18)7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyJDMUIFKSGREXIE-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.19
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 2922124) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID2922124
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C13H16N2O3/c1-14(2)10-3-5-11(6-4-10)15-8-9(13(17)18)7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyJDMUIFKSGREXIE-UHFFFAOYSA-N
XLogP1.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 2922124) is 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid is CN(C)c1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JDMUIFKSGREXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14(2)10-3-5-11(6-4-10)15-8-9(13(17)18)7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2922124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).