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

C16H17FN2O5 — CID 11901673

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

methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 11901673) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 11901673
• Molecular Formula: C16H17FN2O5
• Molecular Weight: 336.32 g/mol
• Exact Mass: 336.11
• IUPAC Name: methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: COC(=O)[C@]1(CO)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@H]21
• InChI: InChI=1S/C16H17FN2O5/c1-19-13(21)10-11(14(19)22)16(7-20,15(23)24-2)18-12(10)8-5-3-4-6-9(8)17/h3-6,10-12,18,20H,7H2,1-2H3/t10-,11+,12+,16-/m1/s1
• InChIKey: DWPZHWHFAFDGEB-KZTGVZKYSA-N
• XLogP: -0.39
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.32
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 11901673) is methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(CO)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@H]21.

What is the InChIKey of methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is DWPZHWHFAFDGEB-KZTGVZKYSA-N. The full InChI is InChI=1S/C16H17FN2O5/c1-19-13(21)10-11(14(19)22)16(7-20,15(23)24-2)18-12(10)8-5-3-4-6-9(8)17/h3-6,10-12,18,20H,7H2,1-2H3/t10-,11+,12+,16-/m1/s1.

What are the key properties of methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 336.32 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 11901673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).