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

C25H22F7NO4 — CID 91393724

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

methyl (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate (PubChem CID 91393724) has the molecular formula C25H22F7NO4 and a molecular weight of 533.44 g/mol. Its IUPAC name is methyl (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
• PubChem CID: 91393724
• Molecular Formula: C25H22F7NO4
• Molecular Weight: 533.44 g/mol
• Exact Mass: 533.14
• IUPAC Name: methyl (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
• SMILES: COC(=O)C1CC2C(c3ccc(F)cc3)[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O
• InChI: InChI=1S/C25H22F7NO4/c1-12(14-7-15(24(27,28)29)9-16(8-14)25(30,31)32)37-20-11-33-19(10-18(22(33)34)23(35)36-2)21(20)13-3-5-17(26)6-4-13/h3-9,12,18-21H,10-11H2,1-2H3/t12-,18?,19?,20+,21?/m1/s1
• InChIKey: AJAMBWJUCAHXKV-ACXJEGCGSA-N
• XLogP: 5.50
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	5.50
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)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?

The IUPAC name of methyl (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate (CID 91393724) is methyl (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate.

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

The canonical SMILES for methyl (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate is COC(=O)C1CC2C(c3ccc(F)cc3)[C@@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CN2C1=O.

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

The InChIKey is AJAMBWJUCAHXKV-ACXJEGCGSA-N. The full InChI is InChI=1S/C25H22F7NO4/c1-12(14-7-15(24(27,28)29)9-16(8-14)25(30,31)32)37-20-11-33-19(10-18(22(33)34)23(35)36-2)21(20)13-3-5-17(26)6-4-13/h3-9,12,18-21H,10-11H2,1-2H3/t12-,18?,19?,20+,21?/m1/s1.

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

methyl (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate has a molecular weight of 533.44 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate is sourced from PubChem (CID 91393724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).