3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione

C17H17NO5 — CID 73234911

IUPAC3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione
SMILESCC(=O)C1(C2CC(=O)N(Cc3ccccc3)C2=O)CCOC1=O
InChIInChI=1S/C17H17NO5/c1-11(19)17(7-8-23-16(17)22)13-9-14(20)18(15(13)21)10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyJSDXNQDEOMAQFB-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.08
Rot. Bonds4

About 3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione

3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione (PubChem CID 73234911) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione
PubChem CID73234911
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione
SMILESCC(=O)C1(C2CC(=O)N(Cc3ccccc3)C2=O)CCOC1=O
InChIInChI=1S/C17H17NO5/c1-11(19)17(7-8-23-16(17)22)13-9-14(20)18(15(13)21)10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyJSDXNQDEOMAQFB-UHFFFAOYSA-N
XLogP1.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.08
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'}

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Related Compounds

propan-2-yl (3aS,6aS)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259930
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260125
Ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-fluoro-3-oxo-3-phenylpropanoate
CID 176438587
Diethyl 1-benzyl-4,5-dioxopyrrolidine-2,3-dicarboxylate
CID 244318
ethyl 2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 51359082
(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione
CID 139260063
1-Benzyl-4-[3-(ethoxycarbonyl)-1-fluorocyclobutan-3-yl]-2-pyrrolidone
CID 18427803
Ethyl 1-(1-benzyl-4-fluoro-5-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate
CID 141867818
Ethyl 1-(1-benzyl-4,4-difluoro-5-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate
CID 141867840
Propanedioic acid, [2-oxo-1-(phenylmethyl)-3-pyrrolidinyl]-, diethyl ester
CID 12295540
ethyl (2R)-2-[(3S,4S)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 15890921
(3S)-3-[(3R)-3-acetyl-2-oxooxolan-3-yl]-1-benzylpyrrolidine-2,5-dione
CID 16079175

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione?
The IUPAC name of 3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione (CID 73234911) is 3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione is CC(=O)C1(C2CC(=O)N(Cc3ccccc3)C2=O)CCOC1=O.
What is the InChIKey of 3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione?
The InChIKey is JSDXNQDEOMAQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-11(19)17(7-8-23-16(17)22)13-9-14(20)18(15(13)21)10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3.
What are the key properties of 3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione?
3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione has a molecular weight of 315.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-2-oxooxolan-3-yl)-1-benzylpyrrolidine-2,5-dione is sourced from PubChem (CID 73234911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).