[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate

C15H16N2O3 — CID 3667529

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C15H16N2O3/c1-17(2)12-6-3-5-11(9-12)15(19)20-10-14(18)13-7-4-8-16-13/h3-9,16H,10H2,1-2H3
InChIKeyDBWJLECHRRDSSM-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.12
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate (PubChem CID 3667529) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate
PubChem CID3667529
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C15H16N2O3/c1-17(2)12-6-3-5-11(9-12)15(19)20-10-14(18)13-7-4-8-16-13/h3-9,16H,10H2,1-2H3
InChIKeyDBWJLECHRRDSSM-UHFFFAOYSA-N
XLogP2.12
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate (CID 3667529) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate?
The InChIKey is DBWJLECHRRDSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-17(2)12-6-3-5-11(9-12)15(19)20-10-14(18)13-7-4-8-16-13/h3-9,16H,10H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate has a molecular weight of 272.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 3667529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).