ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate

C13H23NO7S — CID 102414187

IUPACditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCOS(=O)(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO7S/c1-12(2,3)20-10(15)9-7-8-19-22(17,18)14(9)11(16)21-13(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyUQFRACBIKBHVTD-VIFPVBQESA-N
MW337.39 g/mol
LogP1.60
Rot. Bonds1

About ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate

ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate (PubChem CID 102414187) has the molecular formula C13H23NO7S and a molecular weight of 337.39 g/mol. Its IUPAC name is ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate
PubChem CID102414187
Molecular FormulaC13H23NO7S
Molecular Weight337.39 g/mol
Exact Mass337.12
IUPAC Nameditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCOS(=O)(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO7S/c1-12(2,3)20-10(15)9-7-8-19-22(17,18)14(9)11(16)21-13(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyUQFRACBIKBHVTD-VIFPVBQESA-N
XLogP1.60
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate?
The IUPAC name of ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate (CID 102414187) is ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate?
The canonical SMILES for ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CCOS(=O)(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate?
The InChIKey is UQFRACBIKBHVTD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO7S/c1-12(2,3)20-10(15)9-7-8-19-22(17,18)14(9)11(16)21-13(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1.
What are the key properties of ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate?
ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate has a molecular weight of 337.39 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate is sourced from PubChem (CID 102414187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).