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

C21H20F9NO5S — CID 139461939

IUPACmethyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N2CC3(Cc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4C3)C2)C1
InChIInChI=1S/C21H20F9NO5S/c1-35-16(32)12-4-14(5-12)31-9-17(10-31)7-11-2-3-15(6-13(11)8-17)36-37(33,34)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-3,6,12,14H,4-5,7-10H2,1H3
InChIKeyNRKIHADSQQFUCG-UHFFFAOYSA-N
MW569.44 g/mol
LogP4.17
Rot. Bonds7

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

methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate (PubChem CID 139461939) has the molecular formula C21H20F9NO5S and a molecular weight of 569.44 g/mol. Its IUPAC name is methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate
PubChem CID139461939
Molecular FormulaC21H20F9NO5S
Molecular Weight569.44 g/mol
Exact Mass569.09
IUPAC Namemethyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N2CC3(Cc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4C3)C2)C1
InChIInChI=1S/C21H20F9NO5S/c1-35-16(32)12-4-14(5-12)31-9-17(10-31)7-11-2-3-15(6-13(11)8-17)36-37(33,34)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-3,6,12,14H,4-5,7-10H2,1H3
InChIKeyNRKIHADSQQFUCG-UHFFFAOYSA-N
XLogP4.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate (CID 139461939) is methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate is COC(=O)C1CC(N2CC3(Cc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4C3)C2)C1.
What is the InChIKey of methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate?
The InChIKey is NRKIHADSQQFUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F9NO5S/c1-35-16(32)12-4-14(5-12)31-9-17(10-31)7-11-2-3-15(6-13(11)8-17)36-37(33,34)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-3,6,12,14H,4-5,7-10H2,1H3.
What are the key properties of methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate?
methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate has a molecular weight of 569.44 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 139461939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).