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

C27H22F2N2O5 — CID 1211122

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C27H22F2N2O5/c1-35-20-13-11-19(12-14-20)31-24(32)21-22(25(31)33)27(30-23(21)26(34)36-2,15-3-7-17(28)8-4-15)16-5-9-18(29)10-6-16/h3-14,21-23,30H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyFVNNKBFCBJZFDR-DNVJHFABSA-N
MW492.48 g/mol
LogP3.17
Rot. Bonds5

About 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

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 (PubChem CID 1211122) has the molecular formula C27H22F2N2O5 and a molecular weight of 492.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID1211122
Molecular FormulaC27H22F2N2O5
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C27H22F2N2O5/c1-35-20-13-11-19(12-14-20)31-24(32)21-22(25(31)33)27(30-23(21)26(34)36-2,15-3-7-17(28)8-4-15)16-5-9-18(29)10-6-16/h3-14,21-23,30H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyFVNNKBFCBJZFDR-DNVJHFABSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-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)-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 (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
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,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 (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-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126292828
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,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
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,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126295171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is FVNNKBFCBJZFDR-DNVJHFABSA-N. The full InChI is InChI=1S/C27H22F2N2O5/c1-35-20-13-11-19(12-14-20)31-24(32)21-22(25(31)33)27(30-23(21)26(34)36-2,15-3-7-17(28)8-4-15)16-5-9-18(29)10-6-16/h3-14,21-23,30H,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 492.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1211122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).