(3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione

C20H19NO3 — CID 102325570

IUPAC(3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione
SMILESCC[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-2-16-17(18(22)15-11-7-4-8-12-15)20(24)21(19(16)23)13-14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17+/m0/s1
InChIKeyPGLSUBHNJBYRHD-DLBZAZTESA-N
MW321.38 g/mol
LogP3.08
Rot. Bonds5

About (3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione

(3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione (PubChem CID 102325570) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione
PubChem CID102325570
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione
SMILESCC[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-2-16-17(18(22)15-11-7-4-8-12-15)20(24)21(19(16)23)13-14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17+/m0/s1
InChIKeyPGLSUBHNJBYRHD-DLBZAZTESA-N
XLogP3.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
[(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone
CID 101178309
(3R,4S)-1-benzyl-3,4-diethylazetidin-2-one
CID 45095274
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
CID 124708672
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
(4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one
CID 11053016
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
ethyl (2R,6R,8R,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40899197

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione?
The IUPAC name of (3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione (CID 102325570) is (3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione?
The canonical SMILES for (3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione is CC[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione?
The InChIKey is PGLSUBHNJBYRHD-DLBZAZTESA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-16-17(18(22)15-11-7-4-8-12-15)20(24)21(19(16)23)13-14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione?
(3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione has a molecular weight of 321.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 102325570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).