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

C21H19ClN2O4 — CID 124765458

IUPACmethyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C21H19ClN2O4/c1-21(20(27)28-2)16-15(17(23-21)12-8-10-13(22)11-9-12)18(25)24(19(16)26)14-6-4-3-5-7-14/h3-11,15-17,23H,1-2H3/t15-,16+,17-,21-/m1/s1
InChIKeyFIRCNUMGFTTXGC-KYFSNAEOSA-N
MW398.85 g/mol
LogP2.72
Rot. Bonds3

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

methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 124765458) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID124765458
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Namemethyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C21H19ClN2O4/c1-21(20(27)28-2)16-15(17(23-21)12-8-10-13(22)11-9-12)18(25)24(19(16)26)14-6-4-3-5-7-14/h3-11,15-17,23H,1-2H3/t15-,16+,17-,21-/m1/s1
InChIKeyFIRCNUMGFTTXGC-KYFSNAEOSA-N
XLogP2.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 1-(4-chlorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217337
methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139061607
methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765522
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765521
methyl (1R,3R,3aR,6aS)-1-(4-fluorophenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902155
methyl (1R,3S,3aR,6aR)-5-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401870
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047
methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766309
methyl (1R,3S,3aS,6aS)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402097
methyl (1R,3R,3aR,6aS)-3-methyl-1-(2-methylphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902187
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720273
(1R,3S,3aR,6aS)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7291254

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 124765458) is methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(C)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is FIRCNUMGFTTXGC-KYFSNAEOSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-21(20(27)28-2)16-15(17(23-21)12-8-10-13(22)11-9-12)18(25)24(19(16)26)14-6-4-3-5-7-14/h3-11,15-17,23H,1-2H3/t15-,16+,17-,21-/m1/s1.
What are the key properties of methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 124765458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).