methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

C20H17FN2O4 — CID 54769868

IUPACmethyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21
InChIInChI=1S/C20H17FN2O4/c1-27-20(26)17-15-14(16(22-17)11-5-3-2-4-6-11)18(24)23(19(15)25)13-9-7-12(21)8-10-13/h2-10,14-17,22H,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyMQQMWIMBBTXPIH-YYIAUSFCSA-N
MW368.36 g/mol
LogP1.82
Rot. Bonds3

About methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 54769868) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID54769868
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21
InChIInChI=1S/C20H17FN2O4/c1-27-20(26)17-15-14(16(22-17)11-5-3-2-4-6-11)18(24)23(19(15)25)13-9-7-12(21)8-10-13/h2-10,14-17,22H,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyMQQMWIMBBTXPIH-YYIAUSFCSA-N
XLogP1.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769870
methyl (1S,3R,3aS,6aR)-5-(2-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54770087
methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1211126
ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 102495843
1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 6619094
methyl (1S,3R,3aS,6aR)-6-oxo-1-phenyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 11414259
(3aR,4R,7S,7aS)-2-(4-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7238002
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 125434634
(1R,3S,3aR,6aR)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100804690
methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139085136

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 54769868) is methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is MQQMWIMBBTXPIH-YYIAUSFCSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-27-20(26)17-15-14(16(22-17)11-5-3-2-4-6-11)18(24)23(19(15)25)13-9-7-12(21)8-10-13/h2-10,14-17,22H,1H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 54769868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).