1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione

C13H19NO4 — CID 146162760

IUPAC1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
SMILESCC(=O)C(C(C)=O)C1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C13H19NO4/c1-7(15)11(8(2)16)9-6-10(17)14(12(9)18)13(3,4)5/h9,11H,6H2,1-5H3
InChIKeyDEKKVLZZKIWMOY-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.95
Rot. Bonds3

About 1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione

1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione (PubChem CID 146162760) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
PubChem CID146162760
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
SMILESCC(=O)C(C(C)=O)C1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C13H19NO4/c1-7(15)11(8(2)16)9-6-10(17)14(12(9)18)13(3,4)5/h9,11H,6H2,1-5H3
InChIKeyDEKKVLZZKIWMOY-UHFFFAOYSA-N
XLogP0.95
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.95
H-Bond Donors ≤ 50
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-(2,4-dioxopentan-3-yl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 146162889
S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate
CID 101452677
(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
CID 71614351
3-(2,4-dioxopentan-3-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 146162656
4-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2,2,4-trimethylpentanoyl iodide
CID 156889459
1-(2,4-dimethylpentan-2-yl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 137419712
1,4-ditert-butylpiperidine-2,6-dione
CID 23591871
1-tert-butyl-3-(2,2-dimethylbutyl)pyrrolidine-2,5-dione
CID 170254853
N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide
CID 145189441
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
CID 171560856
dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate
CID 102195552
1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
CID 59289440

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione (CID 146162760) is 1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione is CC(=O)C(C(C)=O)C1CC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione?
The InChIKey is DEKKVLZZKIWMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7(15)11(8(2)16)9-6-10(17)14(12(9)18)13(3,4)5/h9,11H,6H2,1-5H3.
What are the key properties of 1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione?
1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione has a molecular weight of 253.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 146162760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).