3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide

C20H33F3N4O — CID 109395736

About 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide (PubChem CID 109395736) has the molecular formula C20H33F3N4O and a molecular weight of 402.51 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
• PubChem CID: 109395736
• Molecular Formula: C20H33F3N4O
• Molecular Weight: 402.51 g/mol
• Exact Mass: 402.26
• IUPAC Name: 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
• SMILES: CCN(CC1CCN(/C(=N\C)NC2C3CCOC3C23CCC3)C1)CC(F)(F)F
• InChI: InChI=1S/C20H33F3N4O/c1-3-26(13-20(21,22)23)11-14-5-9-27(12-14)18(24-2)25-16-15-6-10-28-17(15)19(16)7-4-8-19/h14-17H,3-13H2,1-2H3,(H,24,25)
• InChIKey: MRLNRKOSGBJSAT-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 40.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide?

The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide (CID 109395736) is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide.

What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide?

The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide is CCN(CC1CCN(/C(=N\C)NC2C3CCOC3C23CCC3)C1)CC(F)(F)F.

What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide?

The InChIKey is MRLNRKOSGBJSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N4O/c1-3-26(13-20(21,22)23)11-14-5-9-27(12-14)18(24-2)25-16-15-6-10-28-17(15)19(16)7-4-8-19/h14-17H,3-13H2,1-2H3,(H,24,25).

What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide?

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide has a molecular weight of 402.51 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 109395736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).