methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate

C18H27F3N2O6Si2 — CID 13440685

IUPACmethyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate
SMILESCOC(=O)C(C(O[Si](C)(C)C)c1cccc([N+](=O)[O-])c1)N(C(=O)C(F)(F)F)[Si](C)(C)C
InChIInChI=1S/C18H27F3N2O6Si2/c1-28-16(24)14(22(30(2,3)4)17(25)18(19,20)21)15(29-31(5,6)7)12-9-8-10-13(11-12)23(26)27/h8-11,14-15H,1-7H3
InChIKeyOUVMBXOAXGNVTD-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.25
Rot. Bonds8

About methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate

methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate (PubChem CID 13440685) has the molecular formula C18H27F3N2O6Si2 and a molecular weight of 480.59 g/mol. Its IUPAC name is methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate.

Molecular Properties

Compound Namemethyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate
PubChem CID13440685
Molecular FormulaC18H27F3N2O6Si2
Molecular Weight480.59 g/mol
Exact Mass480.14
IUPAC Namemethyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate
SMILESCOC(=O)C(C(O[Si](C)(C)C)c1cccc([N+](=O)[O-])c1)N(C(=O)C(F)(F)F)[Si](C)(C)C
InChIInChI=1S/C18H27F3N2O6Si2/c1-28-16(24)14(22(30(2,3)4)17(25)18(19,20)21)15(29-31(5,6)7)12-9-8-10-13(11-12)23(26)27/h8-11,14-15H,1-7H3
InChIKeyOUVMBXOAXGNVTD-UHFFFAOYSA-N
XLogP4.25
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate?
The IUPAC name of methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate (CID 13440685) is methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate.
What is the SMILES notation for methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate?
The canonical SMILES for methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate is COC(=O)C(C(O[Si](C)(C)C)c1cccc([N+](=O)[O-])c1)N(C(=O)C(F)(F)F)[Si](C)(C)C.
What is the InChIKey of methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate?
The InChIKey is OUVMBXOAXGNVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O6Si2/c1-28-16(24)14(22(30(2,3)4)17(25)18(19,20)21)15(29-31(5,6)7)12-9-8-10-13(11-12)23(26)27/h8-11,14-15H,1-7H3.
What are the key properties of methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate?
methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate has a molecular weight of 480.59 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)-trimethylsilylamino]-3-trimethylsilyloxypropanoate is sourced from PubChem (CID 13440685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).