5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid

C21H32F3NO7SSi — CID 91389517

IUPAC5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCC(C)(C)C(CO[Si](C)(C)C(C)(C)C)NC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C21H32F3NO7SSi/c1-19(2,3)16(12-31-34(7,8)20(4,5)6)25-17(26)13-9-10-15(14(11-13)18(27)28)32-33(29,30)21(22,23)24/h9-11,16H,12H2,1-8H3,(H,25,26)(H,27,28)
InChIKeyDACHHQXFNNVFCA-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.78
Rot. Bonds8

About 5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid

5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 91389517) has the molecular formula C21H32F3NO7SSi and a molecular weight of 527.63 g/mol. Its IUPAC name is 5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID91389517
Molecular FormulaC21H32F3NO7SSi
Molecular Weight527.63 g/mol
Exact Mass527.16
IUPAC Name5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCC(C)(C)C(CO[Si](C)(C)C(C)(C)C)NC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C21H32F3NO7SSi/c1-19(2,3)16(12-31-34(7,8)20(4,5)6)25-17(26)13-9-10-15(14(11-13)18(27)28)32-33(29,30)21(22,23)24/h9-11,16H,12H2,1-8H3,(H,25,26)(H,27,28)
InChIKeyDACHHQXFNNVFCA-UHFFFAOYSA-N
XLogP4.78
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 156694094
[4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
CID 166461095
2-[tert-butyl(dimethyl)silyl]oxy-5-(methanesulfonamido)benzoic acid
CID 167723901
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide
CID 106355864
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate
CID 140824920
ethyl 2-[[4-[1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]benzoyl]amino]propanoate
CID 67483090
4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid
CID 141144653
[2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate
CID 10885148
[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 11858935
[3-[[1-[tert-butyl(dimethyl)silyl]oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-6,7,8-trimethoxy-9,10-dihydrophenanthren-2-yl] trifluoromethanesulfonate
CID 89464353
4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699918
(2R)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926690

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid (CID 91389517) is 5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid is CC(C)(C)C(CO[Si](C)(C)C(C)(C)C)NC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is DACHHQXFNNVFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3NO7SSi/c1-19(2,3)16(12-31-34(7,8)20(4,5)6)25-17(26)13-9-10-15(14(11-13)18(27)28)32-33(29,30)21(22,23)24/h9-11,16H,12H2,1-8H3,(H,25,26)(H,27,28).
What are the key properties of 5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid?
5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 527.63 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 91389517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).