2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid

C13H21NO6S — CID 43437523

IUPAC2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid
SMILESCC(C)C1(C)CC(=O)N(C(CCS(C)(=O)=O)C(=O)O)C1=O
InChIInChI=1S/C13H21NO6S/c1-8(2)13(3)7-10(15)14(12(13)18)9(11(16)17)5-6-21(4,19)20/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyNTHGEWHKCFGUDX-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.30
Rot. Bonds6

About 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid

2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid (PubChem CID 43437523) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid
PubChem CID43437523
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid
SMILESCC(C)C1(C)CC(=O)N(C(CCS(C)(=O)=O)C(=O)O)C1=O
InChIInChI=1S/C13H21NO6S/c1-8(2)13(3)7-10(15)14(12(13)18)9(11(16)17)5-6-21(4,19)20/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyNTHGEWHKCFGUDX-UHFFFAOYSA-N
XLogP0.30
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid (CID 43437523) is 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid is CC(C)C1(C)CC(=O)N(C(CCS(C)(=O)=O)C(=O)O)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid?
The InChIKey is NTHGEWHKCFGUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-8(2)13(3)7-10(15)14(12(13)18)9(11(16)17)5-6-21(4,19)20/h8-9H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid?
2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid has a molecular weight of 319.38 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43437523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).