diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate

C23H25NO5 — CID 146163430

IUPACdiethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate
SMILESCCOC(=O)C1NC(C(=O)OCC)C(c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C23H25NO5/c1-3-28-22(26)19-17(15-11-7-5-8-12-15)18(20(24-19)23(27)29-4-2)21(25)16-13-9-6-10-14-16/h5-14,17-20,24H,3-4H2,1-2H3
InChIKeyWLWKOXZSFOUJPT-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.74
Rot. Bonds7

About diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate

diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate (PubChem CID 146163430) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate
PubChem CID146163430
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namediethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate
SMILESCCOC(=O)C1NC(C(=O)OCC)C(c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C23H25NO5/c1-3-28-22(26)19-17(15-11-7-5-8-12-15)18(20(24-19)23(27)29-4-2)21(25)16-13-9-6-10-14-16/h5-14,17-20,24H,3-4H2,1-2H3
InChIKeyWLWKOXZSFOUJPT-UHFFFAOYSA-N
XLogP2.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-(5-oxo-5-phenylpentanoyl)phenylalaninate
CID 20969080
methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962809
methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 14062331
4-Benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19709465
[4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88735233
Tert-butyl 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140385888
Ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 174385451
ethyl (2R)-4-oxo-4-phenyl-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 21635526
ethyl (2R)-4-oxo-4-phenyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 72374553
Methyl 2-acetylamino-4-oxo-3,4-diphenylbutyrate
CID 15307545
2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-methyl-5,5-diphenylpyrrolidine-2,4-dicarboxylate
CID 16658312
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 101464485

Frequently Asked Questions

What is the IUPAC name of diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate?
The IUPAC name of diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate (CID 146163430) is diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate?
The canonical SMILES for diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate is CCOC(=O)C1NC(C(=O)OCC)C(c2ccccc2)C1C(=O)c1ccccc1.
What is the InChIKey of diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate?
The InChIKey is WLWKOXZSFOUJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-28-22(26)19-17(15-11-7-5-8-12-15)18(20(24-19)23(27)29-4-2)21(25)16-13-9-6-10-14-16/h5-14,17-20,24H,3-4H2,1-2H3.
What are the key properties of diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate?
diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-benzoyl-4-phenylpyrrolidine-2,5-dicarboxylate is sourced from PubChem (CID 146163430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).