methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate

C12H15NO5S — CID 166439551

IUPACmethyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate
SMILESCOC(=O)[C@H]1OS(=O)(=O)N[C@H]1CCc1ccccc1
InChIInChI=1S/C12H15NO5S/c1-17-12(14)11-10(13-19(15,16)18-11)8-7-9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyOQUHXZAXOPJNMP-QWRGUYRKSA-N
MW285.32 g/mol
LogP0.39
Rot. Bonds4

About methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate

methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate (PubChem CID 166439551) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate
PubChem CID166439551
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate
SMILESCOC(=O)[C@H]1OS(=O)(=O)N[C@H]1CCc1ccccc1
InChIInChI=1S/C12H15NO5S/c1-17-12(14)11-10(13-19(15,16)18-11)8-7-9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyOQUHXZAXOPJNMP-QWRGUYRKSA-N
XLogP0.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate?
The IUPAC name of methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate (CID 166439551) is methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate.
What is the SMILES notation for methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate?
The canonical SMILES for methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate is COC(=O)[C@H]1OS(=O)(=O)N[C@H]1CCc1ccccc1.
What is the InChIKey of methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate?
The InChIKey is OQUHXZAXOPJNMP-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-17-12(14)11-10(13-19(15,16)18-11)8-7-9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate?
methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate is sourced from PubChem (CID 166439551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).