2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C24H28F3NO8S — CID 145150346

IUPAC2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)OCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2c1CCC2
InChIInChI=1S/C24H28F3NO8S/c1-23(2,3)35-22(31)28-14-8-7-13(11-14)20(28)21(30)34-12-18(29)16-9-10-19(17-6-4-5-15(16)17)36-37(32,33)24(25,26)27/h9-10,13-14,20H,4-8,11-12H2,1-3H3
InChIKeyLQAYMFKAWMHMOS-UHFFFAOYSA-N
MW547.55 g/mol
LogP3.92
Rot. Bonds6

About 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 145150346) has the molecular formula C24H28F3NO8S and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID145150346
Molecular FormulaC24H28F3NO8S
Molecular Weight547.55 g/mol
Exact Mass547.15
IUPAC Name2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)OCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2c1CCC2
InChIInChI=1S/C24H28F3NO8S/c1-23(2,3)35-22(31)28-14-8-7-13(11-14)20(28)21(30)34-12-18(29)16-9-10-19(17-6-4-5-15(16)17)36-37(32,33)24(25,26)27/h9-10,13-14,20H,4-8,11-12H2,1-3H3
InChIKeyLQAYMFKAWMHMOS-UHFFFAOYSA-N
XLogP3.92
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67991501
2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67507025
3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 142790666
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 66620330
tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158704301
tert-butyl (3S,4S)-3-[(2-amino-2-oxoethyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701100
tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86276472

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 145150346) is 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)OCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2c1CCC2.
What is the InChIKey of 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is LQAYMFKAWMHMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO8S/c1-23(2,3)35-22(31)28-14-8-7-13(11-14)20(28)21(30)34-12-18(29)16-9-10-19(17-6-4-5-15(16)17)36-37(32,33)24(25,26)27/h9-10,13-14,20H,4-8,11-12H2,1-3H3.
What are the key properties of 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 547.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 145150346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).