ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

C22H19F3N2O4 — CID 102495843

IUPACethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C22H19F3N2O4/c1-2-31-21(30)18-16-15(19(28)27(20(16)29)14-6-4-3-5-7-14)17(26-18)12-8-10-13(11-9-12)22(23,24)25/h3-11,15-18,26H,2H2,1H3/t15-,16+,17-,18-/m0/s1
InChIKeyRFTCFELDOLYWQL-MHORFTMASA-N
MW432.40 g/mol
LogP3.09
Rot. Bonds4

About ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 102495843) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID102495843
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Nameethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C22H19F3N2O4/c1-2-31-21(30)18-16-15(19(28)27(20(16)29)14-6-4-3-5-7-14)17(26-18)12-8-10-13(11-9-12)22(23,24)25/h3-11,15-18,26H,2H2,1H3/t15-,16+,17-,18-/m0/s1
InChIKeyRFTCFELDOLYWQL-MHORFTMASA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769868
(1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 13181503
ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate
CID 56688397
ethyl (1S,3R,4R,7aS)-4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 162539406
methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769870
ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 78347204
methyl (1S,3R,3aS,6aR)-5-(2-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54770087
(1S,3R,3aR,6aS)-5-(4-ethoxycarbonylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364124
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 15468539
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 102495843) is ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is RFTCFELDOLYWQL-MHORFTMASA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-2-31-21(30)18-16-15(19(28)27(20(16)29)14-6-4-3-5-7-14)17(26-18)12-8-10-13(11-9-12)22(23,24)25/h3-11,15-18,26H,2H2,1H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 432.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 102495843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).