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

C21H20N2O4 — CID 134923913

IUPACmethyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C21H20N2O4/c1-21(20(26)27-2)16-15(17(22-21)13-9-5-3-6-10-13)18(24)23(19(16)25)14-11-7-4-8-12-14/h3-12,15-17,22H,1-2H3/t15-,16-,17-,21-/m1/s1
InChIKeyDNKXMLRXBJGINR-BZLDKRAPSA-N
MW364.40 g/mol
LogP2.07
Rot. Bonds3

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

methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 134923913) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID134923913
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C21H20N2O4/c1-21(20(26)27-2)16-15(17(22-21)13-9-5-3-6-10-13)18(24)23(19(16)25)14-11-7-4-8-12-14/h3-12,15-17,22H,1-2H3/t15-,16-,17-,21-/m1/s1
InChIKeyDNKXMLRXBJGINR-BZLDKRAPSA-N
XLogP2.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-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)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 134923913) is methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(C)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is DNKXMLRXBJGINR-BZLDKRAPSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-21(20(26)27-2)16-15(17(22-21)13-9-5-3-6-10-13)18(24)23(19(16)25)14-11-7-4-8-12-14/h3-12,15-17,22H,1-2H3/t15-,16-,17-,21-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-3-methyl-4,6-dioxo-1,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 134923913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).