methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate

C20H33F3N2O4Si2 — CID 13440686

IUPACmethyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate
SMILESCOC(=O)C(C(O[Si](C)(C)C)c1ccc(N(C)C)cc1)N(C(=O)C(F)(F)F)[Si](C)(C)C
InChIInChI=1S/C20H33F3N2O4Si2/c1-24(2)15-12-10-14(11-13-15)17(29-31(7,8)9)16(18(26)28-3)25(30(4,5)6)19(27)20(21,22)23/h10-13,16-17H,1-9H3
InChIKeyFUYYOHGLWAUDIV-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.41
Rot. Bonds8

About methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate

methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate (PubChem CID 13440686) has the molecular formula C20H33F3N2O4Si2 and a molecular weight of 478.66 g/mol. Its IUPAC name is methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate
PubChem CID13440686
Molecular FormulaC20H33F3N2O4Si2
Molecular Weight478.66 g/mol
Exact Mass478.19
IUPAC Namemethyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate
SMILESCOC(=O)C(C(O[Si](C)(C)C)c1ccc(N(C)C)cc1)N(C(=O)C(F)(F)F)[Si](C)(C)C
InChIInChI=1S/C20H33F3N2O4Si2/c1-24(2)15-12-10-14(11-13-15)17(29-31(7,8)9)16(18(26)28-3)25(30(4,5)6)19(27)20(21,22)23/h10-13,16-17H,1-9H3
InChIKeyFUYYOHGLWAUDIV-UHFFFAOYSA-N
XLogP4.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate
CID 13440685
(R)-ethyl 1-(4-((S)-1-(tert-butyldimethylsilyloxy)hexyl)phenyl)-5-oxopyrrolidine-2-carboxylate
CID 86711700
ethyl 1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate
CID 89978653

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate?
The IUPAC name of methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate (CID 13440686) is methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate.
What is the SMILES notation for methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate?
The canonical SMILES for methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate is COC(=O)C(C(O[Si](C)(C)C)c1ccc(N(C)C)cc1)N(C(=O)C(F)(F)F)[Si](C)(C)C.
What is the InChIKey of methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate?
The InChIKey is FUYYOHGLWAUDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N2O4Si2/c1-24(2)15-12-10-14(11-13-15)17(29-31(7,8)9)16(18(26)28-3)25(30(4,5)6)19(27)20(21,22)23/h10-13,16-17H,1-9H3.
What are the key properties of methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate?
methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate has a molecular weight of 478.66 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(dimethylamino)phenyl]-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate is sourced from PubChem (CID 13440686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).