methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C19H24N2O5 — CID 7401423

IUPACmethyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@@H]2[C@H](c3ccc(OC)cc3)N[C@@](CC)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C19H24N2O5/c1-5-19(18(24)26-4)14-13(16(22)21(6-2)17(14)23)15(20-19)11-7-9-12(25-3)10-8-11/h7-10,13-15,20H,5-6H2,1-4H3/t13-,14+,15-,19+/m0/s1
InChIKeyVYHKUBZGMLCDIP-QCUYGVNKSA-N
MW360.41 g/mol
LogP1.28
Rot. Bonds5

About methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 7401423) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID7401423
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namemethyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@@H]2[C@H](c3ccc(OC)cc3)N[C@@](CC)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C19H24N2O5/c1-5-19(18(24)26-4)14-13(16(22)21(6-2)17(14)23)15(20-19)11-7-9-12(25-3)10-8-11/h7-10,13-15,20H,5-6H2,1-4H3/t13-,14+,15-,19+/m0/s1
InChIKeyVYHKUBZGMLCDIP-QCUYGVNKSA-N
XLogP1.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R,3R,3aR,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401440
methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133112631
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 (1S,3S,3aR,6aR)-5-ethyl-1-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901997
methyl 3,5-diethyl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217437
methyl (1R,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902049
ethyl (1S,3R,3aR,6aS)-3,5-diethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765812
methyl 3-ethyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217343
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 (1R,3R,3aS,6aS)-3,5-diethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401369
methyl 5-ethyl-1-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217467
ethyl (1R,3S,3aR,6aS)-1-[4-(dimethylamino)phenyl]-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7389515

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 7401423) is methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@@H]2[C@H](c3ccc(OC)cc3)N[C@@](CC)(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is VYHKUBZGMLCDIP-QCUYGVNKSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-5-19(18(24)26-4)14-13(16(22)21(6-2)17(14)23)15(20-19)11-7-9-12(25-3)10-8-11/h7-10,13-15,20H,5-6H2,1-4H3/t13-,14+,15-,19+/m0/s1.
What are the key properties of methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 7401423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).