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

C21H22N2O5 — CID 11901785

IUPACmethyl (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
SMILESCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1ccccc1)(C(=O)OC)N[C@H]2c1ccco1
InChIInChI=1S/C21H22N2O5/c1-3-23-18(24)15-16(19(23)25)21(20(26)27-2,12-13-8-5-4-6-9-13)22-17(15)14-10-7-11-28-14/h4-11,15-17,22H,3,12H2,1-2H3/t15-,16+,17+,21-/m1/s1
InChIKeyPPZBRQLENLRYBO-MXTNKPTQSA-N
MW382.42 g/mol
LogP1.70
Rot. Bonds5

About 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

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 (PubChem CID 11901785) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11901785
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl (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
SMILESCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1ccccc1)(C(=O)OC)N[C@H]2c1ccco1
InChIInChI=1S/C21H22N2O5/c1-3-23-18(24)15-16(19(23)25)21(20(26)27-2,12-13-8-5-4-6-9-13)22-17(15)14-10-7-11-28-14/h4-11,15-17,22H,3,12H2,1-2H3/t15-,16+,17+,21-/m1/s1
InChIKeyPPZBRQLENLRYBO-MXTNKPTQSA-N
XLogP1.70
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1ccccc1)(C(=O)OC)N[C@H]2c1ccco1.
What is the InChIKey of 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?
The InChIKey is PPZBRQLENLRYBO-MXTNKPTQSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-23-18(24)15-16(19(23)25)21(20(26)27-2,12-13-8-5-4-6-9-13)22-17(15)14-10-7-11-28-14/h4-11,15-17,22H,3,12H2,1-2H3/t15-,16+,17+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 382.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11901785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).