1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid

C9H15NO5S — CID 63032728

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C9H15NO5S/c11-8-5-16(14,15)4-7(8)10-2-1-6(3-10)9(12)13/h6-8,11H,1-5H2,(H,12,13)
InChIKeyWXICQFBAUARFNU-UHFFFAOYSA-N
MW249.29 g/mol
LogP-1.45
Rot. Bonds2

About 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid

1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid (PubChem CID 63032728) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid
PubChem CID63032728
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C9H15NO5S/c11-8-5-16(14,15)4-7(8)10-2-1-6(3-10)9(12)13/h6-8,11H,1-5H2,(H,12,13)
InChIKeyWXICQFBAUARFNU-UHFFFAOYSA-N
XLogP-1.45
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid (CID 63032728) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C2CS(=O)(=O)CC2O)C1.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is WXICQFBAUARFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c11-8-5-16(14,15)4-7(8)10-2-1-6(3-10)9(12)13/h6-8,11H,1-5H2,(H,12,13).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of -1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).