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

C21H21NO5 — CID 1379104

IUPACethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(C(=O)c2ccc(OC)cc2)C[C@@H]1c1ccccc1
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/t17-,18-/m1/s1
InChIKeyVOXWPPFAFMCDST-QZTJIDSGSA-N
MW367.40 g/mol
LogP2.64
Rot. Bonds5

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

ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 1379104) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID1379104
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(C(=O)c2ccc(OC)cc2)C[C@@H]1c1ccccc1
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/t17-,18-/m1/s1
InChIKeyVOXWPPFAFMCDST-QZTJIDSGSA-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 (3R,4S)-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

Related Compounds

ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 102503671
1-(4-methoxybenzoyl)-4-phenylpyrrolidin-2-one
CID 3537198
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (1R,6R)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7690094
1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 134832544
ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 3732923
(3aS,7aR)-2-(4-methoxybenzoyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 15855714
ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581401
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate (CID 1379104) is ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(C(=O)c2ccc(OC)cc2)C[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is VOXWPPFAFMCDST-QZTJIDSGSA-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/t17-,18-/m1/s1.
What are the key properties of ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
ethyl (3R,4S)-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 (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 1379104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).