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

C26H21FN2O4 — CID 1211126

IUPACmethyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H21FN2O4/c1-33-25(32)22-20-21(24(31)29(23(20)30)19-14-12-18(27)13-15-19)26(28-22,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20-22,28H,1H3/t20-,21-,22-/m0/s1
InChIKeySFARDHVRAWOLKM-FKBYEOEOSA-N
MW444.46 g/mol
LogP3.02
Rot. Bonds4

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

methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 1211126) has the molecular formula C26H21FN2O4 and a molecular weight of 444.46 g/mol. Its IUPAC name is methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID1211126
Molecular FormulaC26H21FN2O4
Molecular Weight444.46 g/mol
Exact Mass444.15
IUPAC Namemethyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H21FN2O4/c1-33-25(32)22-20-21(24(31)29(23(20)30)19-14-12-18(27)13-15-19)26(28-22,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20-22,28H,1H3/t20-,21-,22-/m0/s1
InChIKeySFARDHVRAWOLKM-FKBYEOEOSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1R,3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 100911214
methyl (1R,3aS,6aR)-3,3-bis(4-fluorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1211122
methyl (1S,3aR,6aR)-3,3-bis(4-fluorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 11946817
methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126195682
methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126201276
methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126198205
methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126196305
methyl (1R,3aS,6aR)-3,3-bis(3-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1282756
methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 15485050
methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126292828
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
methyl (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 27047476

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of 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) is methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12.
What is the InChIKey of methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The InChIKey is SFARDHVRAWOLKM-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H21FN2O4/c1-33-25(32)22-20-21(24(31)29(23(20)30)19-14-12-18(27)13-15-19)26(28-22,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20-22,28H,1H3/t20-,21-,22-/m0/s1.
What are the key properties of methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 444.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 1211126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).