3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate

C9H15NO7S — CID 46218532

IUPAC3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1COS(=O)(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO7S/c1-9(2,3)17-8(12)10-6(7(11)15-4)5-16-18(10,13)14/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyHJGPFSSCXYNPJJ-LURJTMIESA-N
MW281.29 g/mol
LogP0.04
Rot. Bonds1

About 3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate (PubChem CID 46218532) has the molecular formula C9H15NO7S and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
PubChem CID46218532
Molecular FormulaC9H15NO7S
Molecular Weight281.29 g/mol
Exact Mass281.06
IUPAC Name3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1COS(=O)(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO7S/c1-9(2,3)17-8(12)10-6(7(11)15-4)5-16-18(10,13)14/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyHJGPFSSCXYNPJJ-LURJTMIESA-N
XLogP0.04
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate (CID 46218532) is 3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate is COC(=O)[C@@H]1COS(=O)(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The InChIKey is HJGPFSSCXYNPJJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO7S/c1-9(2,3)17-8(12)10-6(7(11)15-4)5-16-18(10,13)14/h6H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate has a molecular weight of 281.29 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 46218532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).