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

C28H25ClN2O4 — CID 1487101

IUPACmethyl (1R,3R,3aS,6aR)-3,5-dibenzyl-1-(3-chlorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C28H25ClN2O4/c1-35-27(34)28(16-18-9-4-2-5-10-18)23-22(24(30-28)20-13-8-14-21(29)15-20)25(32)31(26(23)33)17-19-11-6-3-7-12-19/h2-15,22-24,30H,16-17H2,1H3/t22-,23-,24+,28-/m1/s1
InChIKeyZPBCZWFQBKGIHE-QUIZSENMSA-N
MW488.97 g/mol
LogP3.94
Rot. Bonds6

About 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

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 (PubChem CID 1487101) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1R,3R,3aS,6aR)-3,5-dibenzyl-1-(3-chlorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID1487101
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Namemethyl (1R,3R,3aS,6aR)-3,5-dibenzyl-1-(3-chlorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C28H25ClN2O4/c1-35-27(34)28(16-18-9-4-2-5-10-18)23-22(24(30-28)20-13-8-14-21(29)15-20)25(32)31(26(23)33)17-19-11-6-3-7-12-19/h2-15,22-24,30H,16-17H2,1H3/t22-,23-,24+,28-/m1/s1
InChIKeyZPBCZWFQBKGIHE-QUIZSENMSA-N
XLogP3.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892547
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892314
methyl 5-benzyl-1-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11282493
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 (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892439
methyl (1R,3S,3aR,6aS)-3-benzyl-5-methyl-4,6-dioxo-1-pyridin-3-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133130197
methyl (1R,3R,3aR,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901801
methyl (1R,3R,3aR,6aR)-3-benzyl-5-ethyl-1-(furan-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901785
3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3770892
(1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 129419680
methyl (1R,3S,3aS,6aR)-3-benzyl-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1475959
ethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is ZPBCZWFQBKGIHE-QUIZSENMSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-35-27(34)28(16-18-9-4-2-5-10-18)23-22(24(30-28)20-13-8-14-21(29)15-20)25(32)31(26(23)33)17-19-11-6-3-7-12-19/h2-15,22-24,30H,16-17H2,1H3/t22-,23-,24+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.97 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1487101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).