methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C22H22FN2O4+ — CID 11901988

IUPACmethyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccccc3F)[NH2+][C@](C(=O)OC)(c3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C22H21FN2O4/c1-3-25-19(26)16-17(20(25)27)22(21(28)29-2,13-9-5-4-6-10-13)24-18(16)14-11-7-8-12-15(14)23/h4-12,16-18,24H,3H2,1-2H3/p+1/t16-,17+,18-,22-/m1/s1
InChIKeyIABKRNMKQCAFMG-WYADAEROSA-O
MW397.43 g/mol
LogP1.13
Rot. Bonds4

About methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 11901988) has the molecular formula C22H22FN2O4+ and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID11901988
Molecular FormulaC22H22FN2O4+
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccccc3F)[NH2+][C@](C(=O)OC)(c3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C22H21FN2O4/c1-3-25-19(26)16-17(20(25)27)22(21(28)29-2,13-9-5-4-6-10-13)24-18(16)14-11-7-8-12-15(14)23/h4-12,16-18,24H,3H2,1-2H3/p+1/t16-,17+,18-,22-/m1/s1
InChIKeyIABKRNMKQCAFMG-WYADAEROSA-O
XLogP1.13
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 11901988) is methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccccc3F)[NH2+][C@](C(=O)OC)(c3ccccc3)[C@@H]2C1=O.
What is the InChIKey of methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is IABKRNMKQCAFMG-WYADAEROSA-O. The full InChI is InChI=1S/C22H21FN2O4/c1-3-25-19(26)16-17(20(25)27)22(21(28)29-2,13-9-5-4-6-10-13)24-18(16)14-11-7-8-12-15(14)23/h4-12,16-18,24H,3H2,1-2H3/p+1/t16-,17+,18-,22-/m1/s1.
What are the key properties of methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 11901988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).