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

C18H22N2O5 — CID 11901911

IUPACmethyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](C1=O)[C@](C)(C(=O)OC)N[C@H]2c1ccccc1OC
InChIInChI=1S/C18H22N2O5/c1-5-20-15(21)12-13(16(20)22)18(2,17(23)25-4)19-14(12)10-8-6-7-9-11(10)24-3/h6-9,12-14,19H,5H2,1-4H3/t12-,13-,14-,18+/m0/s1
InChIKeyYQKBHWAUISLYDN-WZTLGTBRSA-N
MW346.38 g/mol
LogP0.89
Rot. Bonds4

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

methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 11901911) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID11901911
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](C1=O)[C@](C)(C(=O)OC)N[C@H]2c1ccccc1OC
InChIInChI=1S/C18H22N2O5/c1-5-20-15(21)12-13(16(20)22)18(2,17(23)25-4)19-14(12)10-8-6-7-9-11(10)24-3/h6-9,12-14,19H,5H2,1-4H3/t12-,13-,14-,18+/m0/s1
InChIKeyYQKBHWAUISLYDN-WZTLGTBRSA-N
XLogP0.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-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

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,3R,3aR,6aS)-5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891087
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 (1R,3R,3aR,6aS)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100875056
ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891324
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
ethyl (1R,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7215755
(1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99736291
methyl 1-(2-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217376
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765521
methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765522
methyl (1R,3R,3aR,6aS)-3-methyl-1-(2-methylphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902187

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 11901911) is methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-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@](C)(C(=O)OC)N[C@H]2c1ccccc1OC.
What is the InChIKey of methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is YQKBHWAUISLYDN-WZTLGTBRSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-5-20-15(21)12-13(16(20)22)18(2,17(23)25-4)19-14(12)10-8-6-7-9-11(10)24-3/h6-9,12-14,19H,5H2,1-4H3/t12-,13-,14-,18+/m0/s1.
What are the key properties of methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 11901911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).