dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate

C23H22N2O6 — CID 134924767

IUPACdimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H](c2ccccc2)N1C
InChIInChI=1S/C23H22N2O6/c1-24-18(14-10-6-4-7-11-14)16-17(23(24,21(28)30-2)22(29)31-3)20(27)25(19(16)26)15-12-8-5-9-13-15/h4-13,16-18H,1-3H3/t16-,17-,18-/m0/s1
InChIKeySUGIMCNTNLPEBL-BZSNNMDCSA-N
MW422.44 g/mol
LogP1.56
Rot. Bonds4

About dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate

dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate (PubChem CID 134924767) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
PubChem CID134924767
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namedimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H](c2ccccc2)N1C
InChIInChI=1S/C23H22N2O6/c1-24-18(14-10-6-4-7-11-14)16-17(23(24,21(28)30-2)22(29)31-3)20(27)25(19(16)26)15-12-8-5-9-13-15/h4-13,16-18H,1-3H3/t16-,17-,18-/m0/s1
InChIKeySUGIMCNTNLPEBL-BZSNNMDCSA-N
XLogP1.56
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate?
The IUPAC name of dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate (CID 134924767) is dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H](c2ccccc2)N1C.
What is the InChIKey of dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate?
The InChIKey is SUGIMCNTNLPEBL-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-24-18(14-10-6-4-7-11-14)16-17(23(24,21(28)30-2)22(29)31-3)20(27)25(19(16)26)15-12-8-5-9-13-15/h4-13,16-18H,1-3H3/t16-,17-,18-/m0/s1.
What are the key properties of dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate?
dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate has a molecular weight of 422.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate is sourced from PubChem (CID 134924767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).