tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate

C13H17NO5S — CID 122363940

IUPACtert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1OS(=O)(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-13(2,3)18-12(15)11-10(14-20(16,17)19-11)9-7-5-4-6-8-9/h4-8,10-11,14H,1-3H3/t10-,11-/m0/s1
InChIKeyYZQZAKRORUYYKK-QWRGUYRKSA-N
MW299.35 g/mol
LogP1.30
Rot. Bonds2

About tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate

tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate (PubChem CID 122363940) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
PubChem CID122363940
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nametert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1OS(=O)(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-13(2,3)18-12(15)11-10(14-20(16,17)19-11)9-7-5-4-6-8-9/h4-8,10-11,14H,1-3H3/t10-,11-/m0/s1
InChIKeyYZQZAKRORUYYKK-QWRGUYRKSA-N
XLogP1.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate
CID 12996378
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
CID 132597008
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
tert-butyl (2S,6R)-6-phenylpiperidine-2-carboxylate
CID 10659095
tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14433526
tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
CID 15837692
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 102378912
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate (CID 122363940) is tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate is CC(C)(C)OC(=O)[C@H]1OS(=O)(=O)N[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate?
The InChIKey is YZQZAKRORUYYKK-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(2,3)18-12(15)11-10(14-20(16,17)19-11)9-7-5-4-6-8-9/h4-8,10-11,14H,1-3H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate?
tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate is sourced from PubChem (CID 122363940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).