[2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate

C19H28F3NO5SSi — CID 10885148

IUPAC[2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate
SMILESC/C(=C\CO[Si](C)(C)C(C)(C)C)C(=O)N(C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H28F3NO5SSi/c1-14(12-13-27-30(6,7)18(2,3)4)17(24)23(5)15-10-8-9-11-16(15)28-29(25,26)19(20,21)22/h8-12H,13H2,1-7H3/b14-12+
InChIKeyUHCBVFGSYSLDCE-WYMLVPIESA-N
MW467.58 g/mol
LogP4.85
Rot. Bonds7

About [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate

[2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate (PubChem CID 10885148) has the molecular formula C19H28F3NO5SSi and a molecular weight of 467.58 g/mol. Its IUPAC name is [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate
PubChem CID10885148
Molecular FormulaC19H28F3NO5SSi
Molecular Weight467.58 g/mol
Exact Mass467.14
IUPAC Name[2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate
SMILESC/C(=C\CO[Si](C)(C)C(C)(C)C)C(=O)N(C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H28F3NO5SSi/c1-14(12-13-27-30(6,7)18(2,3)4)17(24)23(5)15-10-8-9-11-16(15)28-29(25,26)19(20,21)22/h8-12H,13H2,1-7H3/b14-12+
InChIKeyUHCBVFGSYSLDCE-WYMLVPIESA-N
XLogP4.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
CID 134851775
[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate
CID 166437462
(E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-4-en-3-one
CID 135080098
(Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one
CID 10714625
[2-[dimethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
CID 135020579
[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 11858935
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
methyl-(2-methylsulfonyloxyphenyl)carbamic acid
CID 154249562
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
5-[[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 91389517
(E,3S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylmethoxyhex-4-enal
CID 10904195

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate (CID 10885148) is [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate is C/C(=C\CO[Si](C)(C)C(C)(C)C)C(=O)N(C)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate?
The InChIKey is UHCBVFGSYSLDCE-WYMLVPIESA-N. The full InChI is InChI=1S/C19H28F3NO5SSi/c1-14(12-13-27-30(6,7)18(2,3)4)17(24)23(5)15-10-8-9-11-16(15)28-29(25,26)19(20,21)22/h8-12H,13H2,1-7H3/b14-12+.
What are the key properties of [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate?
[2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate has a molecular weight of 467.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10885148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).