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

C17H18F3NO5S — CID 139461918

IUPAC1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(Cc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)C2)CC1
InChIInChI=1S/C17H18F3NO5S/c18-17(19,20)27(24,25)26-13-2-1-11-6-15(7-12(11)5-13)8-21(9-15)10-16(3-4-16)14(22)23/h1-2,5H,3-4,6-10H2,(H,22,23)
InChIKeyDLGCJOSUERCJKK-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.18
Rot. Bonds5

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

1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 139461918) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID139461918
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Name1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(Cc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)C2)CC1
InChIInChI=1S/C17H18F3NO5S/c18-17(19,20)27(24,25)26-13-2-1-11-6-15(7-12(11)5-13)8-21(9-15)10-16(3-4-16)14(22)23/h1-2,5H,3-4,6-10H2,(H,22,23)
InChIKeyDLGCJOSUERCJKK-UHFFFAOYSA-N
XLogP2.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (CID 139461918) is 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CC3(Cc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)C2)CC1.
What is the InChIKey of 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DLGCJOSUERCJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5S/c18-17(19,20)27(24,25)26-13-2-1-11-6-15(7-12(11)5-13)8-21(9-15)10-16(3-4-16)14(22)23/h1-2,5H,3-4,6-10H2,(H,22,23).
What are the key properties of 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 405.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139461918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).