tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate

C9H17NO3S — CID 123510629

IUPACtert-butyl (6S)-6-methyloxathiazinane-3-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)SO1
InChIInChI=1S/C9H17NO3S/c1-7-5-6-10(14-13-7)8(11)12-9(2,3)4/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyUVXFRZMOLVEWAK-ZETCQYMHSA-N
MW219.31 g/mol
LogP2.60
Rot. Bonds

About tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate

tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate (PubChem CID 123510629) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-methyloxathiazinane-3-carboxylate
PubChem CID123510629
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Nametert-butyl (6S)-6-methyloxathiazinane-3-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)SO1
InChIInChI=1S/C9H17NO3S/c1-7-5-6-10(14-13-7)8(11)12-9(2,3)4/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyUVXFRZMOLVEWAK-ZETCQYMHSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate
CID 67234851
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate
CID 11195739
tert-butyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate
CID 86612930
tert-butyl (4R)-4-methyloxathiazolidine-3-carboxylate
CID 66982661
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate?
The IUPAC name of tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate (CID 123510629) is tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate is C[C@H]1CCN(C(=O)OC(C)(C)C)SO1.
What is the InChIKey of tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate?
The InChIKey is UVXFRZMOLVEWAK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7-5-6-10(14-13-7)8(11)12-9(2,3)4/h7H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate?
tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate has a molecular weight of 219.31 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-methyloxathiazinane-3-carboxylate is sourced from PubChem (CID 123510629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).