tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid

C14H24F3FmN2O5- — CID 162685004

IUPACtert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid
SMILESCN(CCCC(F)(F)F)CC(=O)OC(C)(C)C.O=[C-]NCC(=O)O.[Fm]
InChIInChI=1S/C11H20F3NO2.C3H4NO3.Fm/c1-10(2,3)17-9(16)8-15(4)7-5-6-11(12,13)14;5-2-4-1-3(6)7;/h5-8H2,1-4H3;1H2,(H,4,5)(H,6,7);/q;-1;
InChIKeyAJDYZNJGGDMJCE-UHFFFAOYSA-N
MW614.35 g/mol
LogP1.33
Rot. Bonds8

About tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid

tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid (PubChem CID 162685004) has the molecular formula C14H24F3FmN2O5- and a molecular weight of 614.35 g/mol. Its IUPAC name is tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid
PubChem CID162685004
Molecular FormulaC14H24F3FmN2O5-
Molecular Weight614.35 g/mol
Exact Mass614.26
IUPAC Nametert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid
SMILESCN(CCCC(F)(F)F)CC(=O)OC(C)(C)C.O=[C-]NCC(=O)O.[Fm]
InChIInChI=1S/C11H20F3NO2.C3H4NO3.Fm/c1-10(2,3)17-9(16)8-15(4)7-5-6-11(12,13)14;5-2-4-1-3(6)7;/h5-8H2,1-4H3;1H2,(H,4,5)(H,6,7);/q;-1;
InChIKeyAJDYZNJGGDMJCE-UHFFFAOYSA-N
XLogP1.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.35
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid?
The IUPAC name of tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid (CID 162685004) is tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid.
What is the SMILES notation for tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid?
The canonical SMILES for tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid is CN(CCCC(F)(F)F)CC(=O)OC(C)(C)C.O=[C-]NCC(=O)O.[Fm].
What is the InChIKey of tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid?
The InChIKey is AJDYZNJGGDMJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2.C3H4NO3.Fm/c1-10(2,3)17-9(16)8-15(4)7-5-6-11(12,13)14;5-2-4-1-3(6)7;/h5-8H2,1-4H3;1H2,(H,4,5)(H,6,7);/q;-1;.
What are the key properties of tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid?
tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid has a molecular weight of 614.35 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid is sourced from PubChem (CID 162685004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).