3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate

C13H15NO7S — CID 135075839

IUPAC3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate
SMILESCOC(=O)C1[C@@H](C)OS(=O)(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO7S/c1-9-11(12(15)19-2)14(22(17,18)21-9)13(16)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-,11?/m1/s1
InChIKeyNGHUCEXXBLYJMW-BFHBGLAWSA-N
MW329.33 g/mol
LogP0.83
Rot. Bonds3

About 3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate

3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate (PubChem CID 135075839) has the molecular formula C13H15NO7S and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate
PubChem CID135075839
Molecular FormulaC13H15NO7S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Name3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate
SMILESCOC(=O)C1[C@@H](C)OS(=O)(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO7S/c1-9-11(12(15)19-2)14(22(17,18)21-9)13(16)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-,11?/m1/s1
InChIKeyNGHUCEXXBLYJMW-BFHBGLAWSA-N
XLogP0.83
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
(4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid
CID 170982910
2-O-benzyl 3-O-methyl (3R,3aS)-1,1-dioxo-5,5-diphenyl-3,3a,4,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazole-2,3-dicarboxylate
CID 57337376
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate
CID 168729688
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89001136

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate (CID 135075839) is 3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate is COC(=O)C1[C@@H](C)OS(=O)(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The InChIKey is NGHUCEXXBLYJMW-BFHBGLAWSA-N. The full InChI is InChI=1S/C13H15NO7S/c1-9-11(12(15)19-2)14(22(17,18)21-9)13(16)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-,11?/m1/s1.
What are the key properties of 3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate has a molecular weight of 329.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 135075839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).