1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid

C13H21NO4S — CID 59256860

IUPAC1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid
SMILESCCC(C(=O)OC(C)(C)C)N1CC(C(=O)S)CC1=O
InChIInChI=1S/C13H21NO4S/c1-5-9(11(16)18-13(2,3)4)14-7-8(12(17)19)6-10(14)15/h8-9H,5-7H2,1-4H3,(H,17,19)
InChIKeyUWQFDFRPDMFXOR-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.41
Rot. Bonds4

About 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid

1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid (PubChem CID 59256860) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid
PubChem CID59256860
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid
SMILESCCC(C(=O)OC(C)(C)C)N1CC(C(=O)S)CC1=O
InChIInChI=1S/C13H21NO4S/c1-5-9(11(16)18-13(2,3)4)14-7-8(12(17)19)6-10(14)15/h8-9H,5-7H2,1-4H3,(H,17,19)
InChIKeyUWQFDFRPDMFXOR-UHFFFAOYSA-N
XLogP1.41
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid (CID 59256860) is 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid is CCC(C(=O)OC(C)(C)C)N1CC(C(=O)S)CC1=O.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid?
The InChIKey is UWQFDFRPDMFXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-5-9(11(16)18-13(2,3)4)14-7-8(12(17)19)6-10(14)15/h8-9H,5-7H2,1-4H3,(H,17,19).
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid?
1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid has a molecular weight of 287.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid is sourced from PubChem (CID 59256860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).