methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate

C26H24F7NO4 — CID 90873345

About methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate

methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate (PubChem CID 90873345) has the molecular formula C26H24F7NO4 and a molecular weight of 547.47 g/mol. Its IUPAC name is methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
• PubChem CID: 90873345
• Molecular Formula: C26H24F7NO4
• Molecular Weight: 547.47 g/mol
• Exact Mass: 547.16
• IUPAC Name: methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
• SMILES: COC(=O)C1C[C@H]2[C@H](c3ccc(F)cc3)[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(C)N2C1=O
• InChI: InChI=1S/C26H24F7NO4/c1-12-22(38-13(2)15-8-16(25(28,29)30)10-17(9-15)26(31,32)33)21(14-4-6-18(27)7-5-14)20-11-19(24(36)37-3)23(35)34(12)20/h4-10,12-13,19-22H,11H2,1-3H3/t12?,13-,19?,20+,21+,22+/m1/s1
• InChIKey: CVZABESALBWMQX-DETVLKTESA-N
• XLogP: 5.89
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?

The IUPAC name of methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate (CID 90873345) is methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate.

What is the SMILES notation for methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?

The canonical SMILES for methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate is COC(=O)C1C[C@H]2[C@H](c3ccc(F)cc3)[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(C)N2C1=O.

What is the InChIKey of methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?

The InChIKey is CVZABESALBWMQX-DETVLKTESA-N. The full InChI is InChI=1S/C26H24F7NO4/c1-12-22(38-13(2)15-8-16(25(28,29)30)10-17(9-15)26(31,32)33)21(14-4-6-18(27)7-5-14)20-11-19(24(36)37-3)23(35)34(12)20/h4-10,12-13,19-22H,11H2,1-3H3/t12?,13-,19?,20+,21+,22+/m1/s1.

What are the key properties of methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?

methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate has a molecular weight of 547.47 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate is sourced from PubChem (CID 90873345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).