methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C21H19FN2O4 — CID 3217512

IUPACmethyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C21H19FN2O4/c1-21(20(27)28-2)16-15(17(23-21)13-10-6-7-11-14(13)22)18(25)24(19(16)26)12-8-4-3-5-9-12/h3-11,15-17,23H,1-2H3
InChIKeyGZAYNZRUDFMCMQ-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.21
Rot. Bonds3

About methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217512) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217512
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Namemethyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C21H19FN2O4/c1-21(20(27)28-2)16-15(17(23-21)13-10-6-7-11-14(13)22)18(25)24(19(16)26)12-8-4-3-5-9-12/h3-11,15-17,23H,1-2H3
InChIKeyGZAYNZRUDFMCMQ-UHFFFAOYSA-N
XLogP2.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217512) is methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is GZAYNZRUDFMCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-21(20(27)28-2)16-15(17(23-21)13-10-6-7-11-14(13)22)18(25)24(19(16)26)12-8-4-3-5-9-12/h3-11,15-17,23H,1-2H3.
What are the key properties of methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).