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

C25H27ClN2O4 — CID 24892549

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C25H27ClN2O4/c1-14(2)13-25(24(31)32-4)20-19(22(29)28(3)23(20)30)21(27-25)16-10-8-15(9-11-16)17-6-5-7-18(26)12-17/h5-12,14,19-21,27H,13H2,1-4H3/t19-,20-,21-,25-/m1/s1
InChIKeyJGBIVWMMJUEENB-QTDDQOEGSA-N
MW454.95 g/mol
LogP3.84
Rot. Bonds5

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

methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 24892549) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID24892549
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C25H27ClN2O4/c1-14(2)13-25(24(31)32-4)20-19(22(29)28(3)23(20)30)21(27-25)16-10-8-15(9-11-16)17-6-5-7-18(26)12-17/h5-12,14,19-21,27H,13H2,1-4H3/t19-,20-,21-,25-/m1/s1
InChIKeyJGBIVWMMJUEENB-QTDDQOEGSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 53.84
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)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3S,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320415
methyl (1S,3R,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400982
methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133123382
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911741
methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892306
methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 50961496
methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7399920
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)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892331
methyl (1R,3R,3aR,6aS)-1-(4-methoxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901759
methyl (1R,3R,3aS,6aR)-3,5-dibenzyl-1-(3-chlorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1487101
methyl 1-(3-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217399

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 24892549) is methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is JGBIVWMMJUEENB-QTDDQOEGSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-14(2)13-25(24(31)32-4)20-19(22(29)28(3)23(20)30)21(27-25)16-10-8-15(9-11-16)17-6-5-7-18(26)12-17/h5-12,14,19-21,27H,13H2,1-4H3/t19-,20-,21-,25-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 454.95 g/mol, XLogP of 3.84, 5 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)-1-[4-(3-chlorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 24892549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).