(3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione

C14H13NO4 — CID 71614352

IUPAC(3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione
SMILESCC(=O)C(C(=O)c1ccccc1)[C@@H]1CC(=O)NC1=O
InChIInChI=1S/C14H13NO4/c1-8(16)12(10-7-11(17)15-14(10)19)13(18)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3,(H,15,17,19)/t10-,12?/m0/s1
InChIKeyOJTMQZVWSNLSNO-NUHJPDEHSA-N
MW259.26 g/mol
LogP0.74
Rot. Bonds4

About (3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione

(3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione (PubChem CID 71614352) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione
PubChem CID71614352
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione
SMILESCC(=O)C(C(=O)c1ccccc1)[C@@H]1CC(=O)NC1=O
InChIInChI=1S/C14H13NO4/c1-8(16)12(10-7-11(17)15-14(10)19)13(18)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3,(H,15,17,19)/t10-,12?/m0/s1
InChIKeyOJTMQZVWSNLSNO-NUHJPDEHSA-N
XLogP0.74
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzoylpyrrolidine-2,5-dione
CID 15178182
(3R)-1-benzyl-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione
CID 139260110
dimethyl 2-[(3R)-2,5-dioxopyrrolidin-3-yl]propanedioate
CID 125471699
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184
1-(2,5-dioxopyrrolidin-3-yl)ethyl 2-methylprop-2-enoate
CID 141166852
methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate
CID 86230438
3-ethyl-4-(1-oxo-1-phenylpropan-2-yl)piperazine-2,6-dione
CID 66068748
(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
CID 1342733
N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
(3R)-3-[(R)-hydroxy(thiophen-2-yl)methyl]pyrrolidine-2,5-dione
CID 177393746
ethane;(3R)-3-phenylpyrrolidine-2,5-dione
CID 91585654

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione (CID 71614352) is (3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione is CC(=O)C(C(=O)c1ccccc1)[C@@H]1CC(=O)NC1=O.
What is the InChIKey of (3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione?
The InChIKey is OJTMQZVWSNLSNO-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8(16)12(10-7-11(17)15-14(10)19)13(18)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3,(H,15,17,19)/t10-,12?/m0/s1.
What are the key properties of (3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione?
(3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione has a molecular weight of 259.26 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 71614352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).