tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate

C9H17NO4S — CID 67234851

IUPACtert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)S(=O)O1
InChIInChI=1S/C9H17NO4S/c1-7-5-6-10(15(12)14-7)8(11)13-9(2,3)4/h7H,5-6H2,1-4H3/t7-,15?/m1/s1
InChIKeyFZAKWGNYAYACFC-ZVHFFGPBSA-N
MW235.30 g/mol
LogP1.61
Rot. Bonds

About tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate

tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate (PubChem CID 67234851) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate
PubChem CID67234851
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nametert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)S(=O)O1
InChIInChI=1S/C9H17NO4S/c1-7-5-6-10(15(12)14-7)8(11)13-9(2,3)4/h7H,5-6H2,1-4H3/t7-,15?/m1/s1
InChIKeyFZAKWGNYAYACFC-ZVHFFGPBSA-N
XLogP1.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-oxooxathiazinane-3-carboxylate
CID 154705598
tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
CID 122604404
tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate
CID 123510629
tert-butyl 3-(2,6-dimethylmorpholin-4-yl)pyrrolidine-1-carboxylate
CID 123619361
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
CID 151965583
tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate
CID 123671599

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate?
The IUPAC name of tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate (CID 67234851) is tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)S(=O)O1.
What is the InChIKey of tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate?
The InChIKey is FZAKWGNYAYACFC-ZVHFFGPBSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7-5-6-10(15(12)14-7)8(11)13-9(2,3)4/h7H,5-6H2,1-4H3/t7-,15?/m1/s1.
What are the key properties of tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate?
tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate has a molecular weight of 235.30 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate is sourced from PubChem (CID 67234851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).