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

C22H22N2O4 — CID 15485050

IUPACmethyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](C(=O)OC)NC(c3ccccc3)(c3ccccc3)[C@H]2C1=O
InChIInChI=1S/C22H22N2O4/c1-3-24-19(25)16-17(20(24)26)22(14-10-6-4-7-11-14,15-12-8-5-9-13-15)23-18(16)21(27)28-2/h4-13,16-18,23H,3H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyDMVGOWIAHBJHTH-KURKYZTESA-N
MW378.43 g/mol
LogP1.70
Rot. Bonds4

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

methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 15485050) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID15485050
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](C(=O)OC)NC(c3ccccc3)(c3ccccc3)[C@H]2C1=O
InChIInChI=1S/C22H22N2O4/c1-3-24-19(25)16-17(20(24)26)22(14-10-6-4-7-11-14,15-12-8-5-9-13-15)23-18(16)21(27)28-2/h4-13,16-18,23H,3H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyDMVGOWIAHBJHTH-KURKYZTESA-N
XLogP1.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (CID 15485050) is methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is CCN1C(=O)[C@H]2[C@@H](C(=O)OC)NC(c3ccccc3)(c3ccccc3)[C@H]2C1=O.
What is the InChIKey of methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The InChIKey is DMVGOWIAHBJHTH-KURKYZTESA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-24-19(25)16-17(20(24)26)22(14-10-6-4-7-11-14,15-12-8-5-9-13-15)23-18(16)21(27)28-2/h4-13,16-18,23H,3H2,1-2H3/t16-,17-,18+/m1/s1.
What are the key properties of methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 15485050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).