methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate

C21H20F9NO5S — CID 139461787

About methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate

methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 139461787) has the molecular formula C21H20F9NO5S and a molecular weight of 569.44 g/mol. Its IUPAC name is methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 139461787
• Molecular Formula: C21H20F9NO5S
• Molecular Weight: 569.44 g/mol
• Exact Mass: 569.09
• IUPAC Name: methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(CN2CC3(Cc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4C3)C2)CC1
• InChI: InChI=1S/C21H20F9NO5S/c1-35-15(32)17(4-5-17)11-31-9-16(10-31)7-12-2-3-14(6-13(12)8-16)36-37(33,34)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-3,6H,4-5,7-11H2,1H3
• InChIKey: RIUWUEIKTUZCRF-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate (CID 139461787) is methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate is COC(=O)C1(CN2CC3(Cc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4C3)C2)CC1.

What is the InChIKey of methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate?

The InChIKey is RIUWUEIKTUZCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F9NO5S/c1-35-15(32)17(4-5-17)11-31-9-16(10-31)7-12-2-3-14(6-13(12)8-16)36-37(33,34)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-3,6H,4-5,7-11H2,1H3.

What are the key properties of methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate?

methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 569.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 139461787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).