3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate

C11H19NO7S — CID 164674684

IUPAC3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCOS(=O)(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO7S/c1-5-17-9(13)8-6-7-18-20(15,16)12(8)10(14)19-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyFJRMWNISWBTARX-QMMMGPOBSA-N
MW309.34 g/mol
LogP0.82
Rot. Bonds2

About 3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate

3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate (PubChem CID 164674684) has the molecular formula C11H19NO7S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate
PubChem CID164674684
Molecular FormulaC11H19NO7S
Molecular Weight309.34 g/mol
Exact Mass309.09
IUPAC Name3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCOS(=O)(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO7S/c1-5-17-9(13)8-6-7-18-20(15,16)12(8)10(14)19-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyFJRMWNISWBTARX-QMMMGPOBSA-N
XLogP0.82
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.82
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-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate (CID 164674684) is 3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate is CCOC(=O)[C@@H]1CCOS(=O)(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate?
The InChIKey is FJRMWNISWBTARX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO7S/c1-5-17-9(13)8-6-7-18-20(15,16)12(8)10(14)19-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate?
3-O-tert-butyl 4-O-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate has a molecular weight of 309.34 g/mol, XLogP of 0.82, 2 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-ethyl (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate is sourced from PubChem (CID 164674684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).