(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

C21H34N2O6S2 — CID 159700204

IUPAC(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCC(C)SC1CC(=O)N(C(C)C)C1=O.CC(C)SC1CC(=O)N(OC(=O)C(C)C)C1=O
InChIInChI=1S/C11H17NO4S.C10H17NO2S/c1-6(2)11(15)16-12-9(13)5-8(10(12)14)17-7(3)4;1-6(2)11-9(12)5-8(10(11)13)14-7(3)4/h6-8H,5H2,1-4H3;6-8H,5H2,1-4H3
InChIKeyMXNGTJCCRCBPOU-UHFFFAOYSA-N
MW474.65 g/mol
LogP3.03
Rot. Bonds7

About (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 159700204) has the molecular formula C21H34N2O6S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID159700204
Molecular FormulaC21H34N2O6S2
Molecular Weight474.65 g/mol
Exact Mass474.19
IUPAC Name(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCC(C)SC1CC(=O)N(C(C)C)C1=O.CC(C)SC1CC(=O)N(OC(=O)C(C)C)C1=O
InChIInChI=1S/C11H17NO4S.C10H17NO2S/c1-6(2)11(15)16-12-9(13)5-8(10(12)14)17-7(3)4;1-6(2)11-9(12)5-8(10(11)13)14-7(3)4/h6-8H,5H2,1-4H3;6-8H,5H2,1-4H3
InChIKeyMXNGTJCCRCBPOU-UHFFFAOYSA-N
XLogP3.03
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione with MolForge

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Related Compounds

(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
CID 166731682
[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
CID 178057653
(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate
CID 138475521
3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 130352569
methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115115
1-methylsulfanyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 154954072
3-(2-aminopropylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 66217266
3-(2-aminoethylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43638414
(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 122532298
[acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane
CID 178019186
1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 176986682
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (CID 159700204) is (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is CC(C)SC1CC(=O)N(C(C)C)C1=O.CC(C)SC1CC(=O)N(OC(=O)C(C)C)C1=O.
What is the InChIKey of (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is MXNGTJCCRCBPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S.C10H17NO2S/c1-6(2)11(15)16-12-9(13)5-8(10(12)14)17-7(3)4;1-6(2)11-9(12)5-8(10(11)13)14-7(3)4/h6-8H,5H2,1-4H3;6-8H,5H2,1-4H3.
What are the key properties of (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 474.65 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 159700204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).