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

C26H23FN2O6 — CID 25321678

IUPACethyl (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
SMILESCCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21
InChIInChI=1S/C26H23FN2O6/c1-2-34-25(33)26(14-15-9-11-16(30)12-10-15)21-20(22(28-26)19-8-5-13-35-19)23(31)29(24(21)32)18-7-4-3-6-17(18)27/h3-13,20-22,28,30H,2,14H2,1H3/t20-,21+,22+,26+/m0/s1
InChIKeyBXGQZRQQVFJAKT-AVJFOWIRSA-N
MW478.48 g/mol
LogP3.12
Rot. Bonds6

About 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

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 (PubChem CID 25321678) has the molecular formula C26H23FN2O6 and a molecular weight of 478.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID25321678
Molecular FormulaC26H23FN2O6
Molecular Weight478.48 g/mol
Exact Mass478.15
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21
InChIInChI=1S/C26H23FN2O6/c1-2-34-25(33)26(14-15-9-11-16(30)12-10-15)21-20(22(28-26)19-8-5-13-35-19)23(31)29(24(21)32)18-7-4-3-6-17(18)27/h3-13,20-22,28,30H,2,14H2,1H3/t20-,21+,22+,26+/m0/s1
InChIKeyBXGQZRQQVFJAKT-AVJFOWIRSA-N
XLogP3.12
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
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-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(Cc2ccc(O)cc2)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-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is BXGQZRQQVFJAKT-AVJFOWIRSA-N. The full InChI is InChI=1S/C26H23FN2O6/c1-2-34-25(33)26(14-15-9-11-16(30)12-10-15)21-20(22(28-26)19-8-5-13-35-19)23(31)29(24(21)32)18-7-4-3-6-17(18)27/h3-13,20-22,28,30H,2,14H2,1H3/t20-,21+,22+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 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-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 25321678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).