methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

C26H20Cl2N2O4 — CID 126198205

IUPACmethyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2cccc(Cl)c2)(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C26H20Cl2N2O4/c1-34-25(33)22-20-21(24(32)30(23(20)31)19-11-3-2-4-12-19)26(29-22,15-7-5-9-17(27)13-15)16-8-6-10-18(28)14-16/h2-14,20-22,29H,1H3/t20-,21+,22-/m1/s1
InChIKeyRLNCWZCGNJHNET-BHIFYINESA-N
MW495.36 g/mol
LogP4.19
Rot. Bonds4

About methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 126198205) has the molecular formula C26H20Cl2N2O4 and a molecular weight of 495.36 g/mol. Its IUPAC name is methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID126198205
Molecular FormulaC26H20Cl2N2O4
Molecular Weight495.36 g/mol
Exact Mass494.08
IUPAC Namemethyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2cccc(Cl)c2)(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C26H20Cl2N2O4/c1-34-25(33)22-20-21(24(32)30(23(20)31)19-11-3-2-4-12-19)26(29-22,15-7-5-9-17(27)13-15)16-8-6-10-18(28)14-16/h2-14,20-22,29H,1H3/t20-,21+,22-/m1/s1
InChIKeyRLNCWZCGNJHNET-BHIFYINESA-N
XLogP4.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate with MolForge

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Related Compounds

methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126195682
methyl (1R,3aS,6aR)-3,3-bis(3-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1282756
methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1211126
methyl (1R,3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 100911214
methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126195264
methyl (1R,3aS,6aR)-3,3-bis(4-fluorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1211122
methyl (1S,3aR,6aR)-3,3-bis(4-fluorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 11946817
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
methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126201276
methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139255988
methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126196305
methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
CID 122225285

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (CID 126198205) is methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@@H]1NC(c2cccc(Cl)c2)(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The InChIKey is RLNCWZCGNJHNET-BHIFYINESA-N. The full InChI is InChI=1S/C26H20Cl2N2O4/c1-34-25(33)22-20-21(24(32)30(23(20)31)19-11-3-2-4-12-19)26(29-22,15-7-5-9-17(27)13-15)16-8-6-10-18(28)14-16/h2-14,20-22,29H,1H3/t20-,21+,22-/m1/s1.
What are the key properties of methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 495.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 126198205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).