methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C19H22N2O6 — CID 50948533

IUPACmethyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C19H22N2O6/c1-10-7-5-6-8-11(10)15-13-14(17(24)21(2)16(13)23)19(20-15,18(25)27-4)9-12(22)26-3/h5-8,13-15,20H,9H2,1-4H3/t13-,14-,15-,19-/m1/s1
InChIKeyUDTXOKJLCPAEEL-DEXNDLTESA-N
MW374.39 g/mol
LogP0.35
Rot. Bonds4

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

methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 50948533) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID50948533
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C19H22N2O6/c1-10-7-5-6-8-11(10)15-13-14(17(24)21(2)16(13)23)19(20-15,18(25)27-4)9-12(22)26-3/h5-8,13-15,20H,9H2,1-4H3/t13-,14-,15-,19-/m1/s1
InChIKeyUDTXOKJLCPAEEL-DEXNDLTESA-N
XLogP0.35
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901673
methyl (1R,3R,3aR,6aS)-1-(2-methoxyphenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400546
methyl 3-benzyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217316
ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400114
ethyl (1R,3S,3aS,6aS)-3-[(4-hydroxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400775
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901741
methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765447
methyl (1S,3S,3aS,6aS)-3-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320556
methyl (1S,3R,3aR,6aS)-5-(4-ethoxyphenyl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92655887
ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400361
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 3-ethyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217343

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 50948533) is methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-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)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C[C@@]1(C(=O)OC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is UDTXOKJLCPAEEL-DEXNDLTESA-N. The full InChI is InChI=1S/C19H22N2O6/c1-10-7-5-6-8-11(10)15-13-14(17(24)21(2)16(13)23)19(20-15,18(25)27-4)9-12(22)26-3/h5-8,13-15,20H,9H2,1-4H3/t13-,14-,15-,19-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 50948533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).