(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid

C25H22F7NO4 — CID 87673264

About (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid

(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid (PubChem CID 87673264) has the molecular formula C25H22F7NO4 and a molecular weight of 533.44 g/mol. Its IUPAC name is (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid
• PubChem CID: 87673264
• Molecular Formula: C25H22F7NO4
• Molecular Weight: 533.44 g/mol
• Exact Mass: 533.14
• IUPAC Name: (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid
• SMILES: C[C@@H](O[C@H]1CN2C(=O)C(C)(C(=O)O)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H22F7NO4/c1-12(14-7-15(24(27,28)29)9-16(8-14)25(30,31)32)37-19-11-33-18(10-23(2,21(33)34)22(35)36)20(19)13-3-5-17(26)6-4-13/h3-9,12,18-20H,10-11H2,1-2H3,(H,35,36)/t12-,18?,19+,20+,23?/m1/s1
• InChIKey: KLSWTVAHKWGNJZ-UIMYUKROSA-N
• XLogP: 5.80
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid (CID 87673264) is (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid.

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

The canonical SMILES for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid is C[C@@H](O[C@H]1CN2C(=O)C(C)(C(=O)O)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is KLSWTVAHKWGNJZ-UIMYUKROSA-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)37-19-11-33-18(10-23(2,21(33)34)22(35)36)20(19)13-3-5-17(26)6-4-13/h3-9,12,18-20H,10-11H2,1-2H3,(H,35,36)/t12-,18?,19+,20+,23?/m1/s1.

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

(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid has a molecular weight of 533.44 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid is sourced from PubChem (CID 87673264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).