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

C18H20F3NO5S — CID 139461937

IUPACmethyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CN2CC3(Cc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)C2)CC1
InChIInChI=1S/C18H20F3NO5S/c1-26-15(23)17(4-5-17)11-22-9-16(10-22)7-12-2-3-14(6-13(12)8-16)27-28(24,25)18(19,20)21/h2-3,6H,4-5,7-11H2,1H3
InChIKeyRHLSHLNTSXPXKE-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.27
Rot. Bonds5

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

methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 139461937) has the molecular formula C18H20F3NO5S and a molecular weight of 419.42 g/mol. Its IUPAC name is methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate
PubChem CID139461937
Molecular FormulaC18H20F3NO5S
Molecular Weight419.42 g/mol
Exact Mass419.10
IUPAC Namemethyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CN2CC3(Cc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)C2)CC1
InChIInChI=1S/C18H20F3NO5S/c1-26-15(23)17(4-5-17)11-22-9-16(10-22)7-12-2-3-14(6-13(12)8-16)27-28(24,25)18(19,20)21/h2-3,6H,4-5,7-11H2,1H3
InChIKeyRHLSHLNTSXPXKE-UHFFFAOYSA-N
XLogP2.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate (CID 139461937) is methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[5-(trifluoromethylsulfonyloxy)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)F)cc4C3)C2)CC1.
What is the InChIKey of methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is RHLSHLNTSXPXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO5S/c1-26-15(23)17(4-5-17)11-22-9-16(10-22)7-12-2-3-14(6-13(12)8-16)27-28(24,25)18(19,20)21/h2-3,6H,4-5,7-11H2,1H3.
What are the key properties of methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate?
methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 139461937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).