methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate

C13H14N2O5S — CID 87597207

IUPACmethyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate
SMILESCOC(=O)N1[C@H]2CN(Cc3ccccc3)C=C2OS1(=O)=O
InChIInChI=1S/C13H14N2O5S/c1-19-13(16)15-11-8-14(7-10-5-3-2-4-6-10)9-12(11)20-21(15,17)18/h2-6,9,11H,7-8H2,1H3/t11-/m0/s1
InChIKeyMLJBTYRUKUZBIU-NSHDSACASA-N
MW310.33 g/mol
LogP1.06
Rot. Bonds2

About methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate

methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate (PubChem CID 87597207) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate
PubChem CID87597207
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Namemethyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate
SMILESCOC(=O)N1[C@H]2CN(Cc3ccccc3)C=C2OS1(=O)=O
InChIInChI=1S/C13H14N2O5S/c1-19-13(16)15-11-8-14(7-10-5-3-2-4-6-10)9-12(11)20-21(15,17)18/h2-6,9,11H,7-8H2,1H3/t11-/m0/s1
InChIKeyMLJBTYRUKUZBIU-NSHDSACASA-N
XLogP1.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate?
The IUPAC name of methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate (CID 87597207) is methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate.
What is the SMILES notation for methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate?
The canonical SMILES for methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate is COC(=O)N1[C@H]2CN(Cc3ccccc3)C=C2OS1(=O)=O.
What is the InChIKey of methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate?
The InChIKey is MLJBTYRUKUZBIU-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-19-13(16)15-11-8-14(7-10-5-3-2-4-6-10)9-12(11)20-21(15,17)18/h2-6,9,11H,7-8H2,1H3/t11-/m0/s1.
What are the key properties of methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate?
methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate has a molecular weight of 310.33 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS)-5-benzyl-2,2-dioxo-3a,4-dihydropyrrolo[3,4-d]oxathiazole-3-carboxylate is sourced from PubChem (CID 87597207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).