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

C23H23FN2O5 — CID 124914041

IUPACmethyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCC[C@]1(C(=O)OC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21
InChIInChI=1S/C23H23FN2O5/c1-4-23(22(29)31-3)18-17(19(25-23)15-10-5-6-11-16(15)24)20(27)26(21(18)28)13-8-7-9-14(12-13)30-2/h5-12,17-19,25H,4H2,1-3H3/t17-,18-,19-,23+/m1/s1
InChIKeyVFIODVKIYYZUET-ZQAYVECASA-N
MW426.44 g/mol
LogP2.61
Rot. Bonds5

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

methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 124914041) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID124914041
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Namemethyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCC[C@]1(C(=O)OC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21
InChIInChI=1S/C23H23FN2O5/c1-4-23(22(29)31-3)18-17(19(25-23)15-10-5-6-11-16(15)24)20(27)26(21(18)28)13-8-7-9-14(12-13)30-2/h5-12,17-19,25H,4H2,1-3H3/t17-,18-,19-,23+/m1/s1
InChIKeyVFIODVKIYYZUET-ZQAYVECASA-N
XLogP2.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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
methyl (1S,3S,3aS,6aS)-1-(2-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321342
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 (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,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
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,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,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
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,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901673
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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 124914041) is methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CC[C@]1(C(=O)OC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is VFIODVKIYYZUET-ZQAYVECASA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-4-23(22(29)31-3)18-17(19(25-23)15-10-5-6-11-16(15)24)20(27)26(21(18)28)13-8-7-9-14(12-13)30-2/h5-12,17-19,25H,4H2,1-3H3/t17-,18-,19-,23+/m1/s1.
What are the key properties of methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 124914041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).