diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate

C23H31F3N2O5 — CID 11476985

About diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate

diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate (PubChem CID 11476985) has the molecular formula C23H31F3N2O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
• PubChem CID: 11476985
• Molecular Formula: C23H31F3N2O5
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.22
• IUPAC Name: diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)[C@@H](C/C(=N\N1CCC[C@H]1COC)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C23H31F3N2O5/c1-4-32-21(29)20(22(30)33-5-2)18(16-10-7-6-8-11-16)14-19(23(24,25)26)27-28-13-9-12-17(28)15-31-3/h6-8,10-11,17-18,20H,4-5,9,12-15H2,1-3H3/b27-19+/t17-,18-/m0/s1
• InChIKey: CUODNKMIAKFNKW-LXNJAMRLSA-N
• XLogP: 3.93
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?

The IUPAC name of diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate (CID 11476985) is diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate.

What is the SMILES notation for diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?

The canonical SMILES for diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](C/C(=N\N1CCC[C@H]1COC)C(F)(F)F)c1ccccc1.

What is the InChIKey of diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?

The InChIKey is CUODNKMIAKFNKW-LXNJAMRLSA-N. The full InChI is InChI=1S/C23H31F3N2O5/c1-4-32-21(29)20(22(30)33-5-2)18(16-10-7-6-8-11-16)14-19(23(24,25)26)27-28-13-9-12-17(28)15-31-3/h6-8,10-11,17-18,20H,4-5,9,12-15H2,1-3H3/b27-19+/t17-,18-/m0/s1.

What are the key properties of diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate?

diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate has a molecular weight of 472.50 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate is sourced from PubChem (CID 11476985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).