5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid

C13H13NO5S — CID 117475906

IUPAC5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C2CC(C(=O)O)CN2)cc2sc(=O)oc12
InChIInChI=1S/C13H13NO5S/c1-18-9-3-6(4-10-11(9)19-13(17)20-10)8-2-7(5-14-8)12(15)16/h3-4,7-8,14H,2,5H2,1H3,(H,15,16)
InChIKeyUNXHNPNGLLNCTF-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.60
Rot. Bonds3

About 5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid

5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117475906) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID117475906
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C2CC(C(=O)O)CN2)cc2sc(=O)oc12
InChIInChI=1S/C13H13NO5S/c1-18-9-3-6(4-10-11(9)19-13(17)20-10)8-2-7(5-14-8)12(15)16/h3-4,7-8,14H,2,5H2,1H3,(H,15,16)
InChIKeyUNXHNPNGLLNCTF-UHFFFAOYSA-N
XLogP1.60
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid (CID 117475906) is 5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid is COc1cc(C2CC(C(=O)O)CN2)cc2sc(=O)oc12.
What is the InChIKey of 5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is UNXHNPNGLLNCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-18-9-3-6(4-10-11(9)19-13(17)20-10)8-2-7(5-14-8)12(15)16/h3-4,7-8,14H,2,5H2,1H3,(H,15,16).
What are the key properties of 5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid?
5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117475906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).