ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate

C21H21NO5 — CID 2842756

IUPACethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(C(=O)c2ccc(OC)cc2)CC1c1ccccc1
InChIInChI=1S/C21H21NO5/c1-3-27-21(25)18-17(14-7-5-4-6-8-14)13-22(20(18)24)19(23)15-9-11-16(26-2)12-10-15/h4-12,17-18H,3,13H2,1-2H3
InChIKeyVOXWPPFAFMCDST-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.64
Rot. Bonds5

About ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate

ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 2842756) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID2842756
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(C(=O)c2ccc(OC)cc2)CC1c1ccccc1
InChIInChI=1S/C21H21NO5/c1-3-27-21(25)18-17(14-7-5-4-6-8-14)13-22(20(18)24)19(23)15-9-11-16(26-2)12-10-15/h4-12,17-18H,3,13H2,1-2H3
InChIKeyVOXWPPFAFMCDST-UHFFFAOYSA-N
XLogP2.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate 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 ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate (CID 2842756) is ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)C1C(=O)N(C(=O)c2ccc(OC)cc2)CC1c1ccccc1.
What is the InChIKey of ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is VOXWPPFAFMCDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-27-21(25)18-17(14-7-5-4-6-8-14)13-22(20(18)24)19(23)15-9-11-16(26-2)12-10-15/h4-12,17-18H,3,13H2,1-2H3.
What are the key properties of ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 2842756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).