ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C22H23FN2O5S — CID 25321703

IUPACethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@]1(CCSC)N[C@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21
InChIInChI=1S/C22H23FN2O5S/c1-3-29-21(28)22(10-12-31-2)17-16(18(24-22)15-9-6-11-30-15)19(26)25(20(17)27)14-8-5-4-7-13(14)23/h4-9,11,16-18,24H,3,10,12H2,1-2H3/t16-,17+,18+,22+/m0/s1
InChIKeyOLYMSKIHWOMGRD-KCXPTXFHSA-N
MW446.50 g/mol
LogP2.92
Rot. Bonds7

About ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 25321703) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID25321703
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Nameethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@]1(CCSC)N[C@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21
InChIInChI=1S/C22H23FN2O5S/c1-3-29-21(28)22(10-12-31-2)17-16(18(24-22)15-9-6-11-30-15)19(26)25(20(17)27)14-8-5-4-7-13(14)23/h4-9,11,16-18,24H,3,10,12H2,1-2H3/t16-,17+,18+,22+/m0/s1
InChIKeyOLYMSKIHWOMGRD-KCXPTXFHSA-N
XLogP2.92
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321678
ethyl (1S,3R,3aS,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100874971
ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400915
ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400332
ethyl 5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217477
ethyl 1-(4-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217389
methyl (1R,3S,3aR,6aS)-5-(4-ethoxyphenyl)-1-(2-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100882412
ethyl (1S,3R,3aR,6aS)-3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765377
methyl 1-(2-fluorophenyl)-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217496
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720863
methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765412
ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401684

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 25321703) is ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@]1(CCSC)N[C@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is OLYMSKIHWOMGRD-KCXPTXFHSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-3-29-21(28)22(10-12-31-2)17-16(18(24-22)15-9-6-11-30-15)19(26)25(20(17)27)14-8-5-4-7-13(14)23/h4-9,11,16-18,24H,3,10,12H2,1-2H3/t16-,17+,18+,22+/m0/s1.
What are the key properties of ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 25321703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).