trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate

C21H36F3NO5Si3 — CID 6427697

IUPACtrimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCN(C(=O)C(F)(F)F)C(Cc1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1)C(=O)O[Si](C)(C)C
InChIInChI=1S/C21H36F3NO5Si3/c1-25(20(27)21(22,23)24)16(19(26)30-33(8,9)10)13-15-11-12-17(28-31(2,3)4)18(14-15)29-32(5,6)7/h11-12,14,16H,13H2,1-10H3
InChIKeyYHZNNDRWAXPVGP-UHFFFAOYSA-N
MW523.77 g/mol
LogP5.42
Rot. Bonds9

About trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate

trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 6427697) has the molecular formula C21H36F3NO5Si3 and a molecular weight of 523.77 g/mol. Its IUPAC name is trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Nametrimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID6427697
Molecular FormulaC21H36F3NO5Si3
Molecular Weight523.77 g/mol
Exact Mass523.19
IUPAC Nametrimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCN(C(=O)C(F)(F)F)C(Cc1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1)C(=O)O[Si](C)(C)C
InChIInChI=1S/C21H36F3NO5Si3/c1-25(20(27)21(22,23)24)16(19(26)30-33(8,9)10)13-15-11-12-17(28-31(2,3)4)18(14-15)29-32(5,6)7/h11-12,14,16H,13H2,1-10H3
InChIKeyYHZNNDRWAXPVGP-UHFFFAOYSA-N
XLogP5.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.77
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(Trifluoracetyl)-O,O',O''-tris(trimethylsilyl)epinephrine
CID 553891
N-Trifluoroacetyl-O,O'-bis(trimethylsilyl)-l-dopa, trimethylsilyl ester
CID 622431
Adrenaline, N-HFB-O-TMS
CID 6427695
Epinine, N-TFA-O-TMS
CID 6428502
Isoprenaline, N-TFA-O-TMS
CID 6428505
Tyrosine, N-TFA-O-TMS
CID 6428511
N-(Trifluoroacetyl)-N,O,O'-tris(trimethylsilyl)dopamine
CID 553660
N-(Trifluoroacetyl)-N,O,O',O''-tetrakis(trimethylsilyl)norepinephrine
CID 553890
3-Methoxy-N-(trifluoroacetyl)-O-(trimethylsilyl)tyrosine, trimethylsilyl ester
CID 610540
N-(Trifluoroacetyl)-O-(trimethylsilyl)-L-tyrosine trimethylsilyl ester
CID 102117496
3-(3,4-Dihydroxyphenyl)-2-[(2-ethyl-2-fluoropentanoyl)amino]propanoic acid
CID 143522261
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 173749353

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (CID 6427697) is trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is CN(C(=O)C(F)(F)F)C(Cc1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1)C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is YHZNNDRWAXPVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3NO5Si3/c1-25(20(27)21(22,23)24)16(19(26)30-33(8,9)10)13-15-11-12-17(28-31(2,3)4)18(14-15)29-32(5,6)7/h11-12,14,16H,13H2,1-10H3.
What are the key properties of trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 523.77 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 3-[3,4-bis(trimethylsilyloxy)phenyl]-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 6427697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).