tert-butyl 2-oxooxathiazinane-3-carboxylate

C8H15NO4S — CID 154705598

IUPACtert-butyl 2-oxooxathiazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOS1=O
InChIInChI=1S/C8H15NO4S/c1-8(2,3)13-7(10)9-5-4-6-12-14(9)11/h4-6H2,1-3H3
InChIKeyCXOUHKCHTQQFJJ-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.22
Rot. Bonds

About tert-butyl 2-oxooxathiazinane-3-carboxylate

tert-butyl 2-oxooxathiazinane-3-carboxylate (PubChem CID 154705598) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is tert-butyl 2-oxooxathiazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxooxathiazinane-3-carboxylate
PubChem CID154705598
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Nametert-butyl 2-oxooxathiazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOS1=O
InChIInChI=1S/C8H15NO4S/c1-8(2,3)13-7(10)9-5-4-6-12-14(9)11/h4-6H2,1-3H3
InChIKeyCXOUHKCHTQQFJJ-UHFFFAOYSA-N
XLogP1.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate
CID 67234851
tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate
CID 143448137
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
CID 122604404
tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate
CID 123671599
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate
CID 170603940
tert-butyl oxaziridine-2-carboxylate
CID 87264596
tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate
CID 122547457
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxooxathiazinane-3-carboxylate?
The IUPAC name of tert-butyl 2-oxooxathiazinane-3-carboxylate (CID 154705598) is tert-butyl 2-oxooxathiazinane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-oxooxathiazinane-3-carboxylate?
The canonical SMILES for tert-butyl 2-oxooxathiazinane-3-carboxylate is CC(C)(C)OC(=O)N1CCCOS1=O.
What is the InChIKey of tert-butyl 2-oxooxathiazinane-3-carboxylate?
The InChIKey is CXOUHKCHTQQFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-8(2,3)13-7(10)9-5-4-6-12-14(9)11/h4-6H2,1-3H3.
What are the key properties of tert-butyl 2-oxooxathiazinane-3-carboxylate?
tert-butyl 2-oxooxathiazinane-3-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxooxathiazinane-3-carboxylate is sourced from PubChem (CID 154705598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).