methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C15H19N3O5 — CID 50951290

IUPACmethyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2c(C)noc2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C15H19N3O5/c1-6-8(7(2)23-17-6)11-9-10(13(20)18(4)12(9)19)15(3,16-11)14(21)22-5/h9-11,16H,1-5H3/t9-,10-,11-,15-/m1/s1
InChIKeyHTOCAWSWUAYNEY-UYUMYWFVSA-N
MW321.33 g/mol
LogP0.10
Rot. Bonds2

About methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 50951290) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID50951290
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2c(C)noc2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C15H19N3O5/c1-6-8(7(2)23-17-6)11-9-10(13(20)18(4)12(9)19)15(3,16-11)14(21)22-5/h9-11,16H,1-5H3/t9-,10-,11-,15-/m1/s1
InChIKeyHTOCAWSWUAYNEY-UYUMYWFVSA-N
XLogP0.10
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 50951290) is methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(C)N[C@H](c2c(C)noc2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is HTOCAWSWUAYNEY-UYUMYWFVSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-6-8(7(2)23-17-6)11-9-10(13(20)18(4)12(9)19)15(3,16-11)14(21)22-5/h9-11,16H,1-5H3/t9-,10-,11-,15-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 50951290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).