ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C26H27FN2O5 — CID 25322260

IUPACethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21
InChIInChI=1S/C26H27FN2O5/c1-4-12-26(25(33)34-5-2)21-20(22(28-26)17-9-6-10-18(27)13-17)23(31)29(24(21)32)19-11-7-8-16(14-19)15(3)30/h6-11,13-14,20-22,28H,4-5,12H2,1-3H3/t20-,21+,22+,26-/m0/s1
InChIKeyFCULXOJOCRGMOG-BOCITWAFSA-N
MW466.51 g/mol
LogP3.58
Rot. Bonds7

About ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 25322260) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID25322260
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Nameethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21
InChIInChI=1S/C26H27FN2O5/c1-4-12-26(25(33)34-5-2)21-20(22(28-26)17-9-6-10-18(27)13-17)23(31)29(24(21)32)19-11-7-8-16(14-19)15(3)30/h6-11,13-14,20-22,28H,4-5,12H2,1-3H3/t20-,21+,22+,26-/m0/s1
InChIKeyFCULXOJOCRGMOG-BOCITWAFSA-N
XLogP3.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92586860
ethyl (1S,3S,3aS,6aR)-5-(3-acetylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911846
methyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-1-(3,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92586824
ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217618
methyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322206
methyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92586830
methyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322316
ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 655997
ethyl 1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217357
methyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217617
ethyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217520
methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109862

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 25322260) is ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCC[C@]1(C(=O)OCC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is FCULXOJOCRGMOG-BOCITWAFSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-4-12-26(25(33)34-5-2)21-20(22(28-26)17-9-6-10-18(27)13-17)23(31)29(24(21)32)19-11-7-8-16(14-19)15(3)30/h6-11,13-14,20-22,28H,4-5,12H2,1-3H3/t20-,21+,22+,26-/m0/s1.
What are the key properties of ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(3-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 25322260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).