tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid

C9H16F3NO4 — CID 162642342

IUPACtert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])NCC(=O)OC(C)(C)C
InChIInChI=1S/C7H15NO2.C2HF3O2/c1-7(2,3)10-6(9)5-8-4;3-2(4,5)1(6)7/h8H,5H2,1-4H3;(H,6,7)/i4D3;
InChIKeyZYVXOTNFVFLVAC-NXIGQQGZSA-N
MW262.24 g/mol
LogP1.18
Rot. Bonds3

About tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid

tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid (PubChem CID 162642342) has the molecular formula C9H16F3NO4 and a molecular weight of 262.24 g/mol. Its IUPAC name is tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid
PubChem CID162642342
Molecular FormulaC9H16F3NO4
Molecular Weight262.24 g/mol
Exact Mass262.12
IUPAC Nametert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])NCC(=O)OC(C)(C)C
InChIInChI=1S/C7H15NO2.C2HF3O2/c1-7(2,3)10-6(9)5-8-4;3-2(4,5)1(6)7/h8H,5H2,1-4H3;(H,6,7)/i4D3;
InChIKeyZYVXOTNFVFLVAC-NXIGQQGZSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

DI-T-Butyl iminodiacetate
CID 4393691
Tert-butyl 2-[(2,2-difluoroethyl)amino]acetate
CID 89906572
N-(Carboxymethyl)-glycine tert-butyl ester
CID 10750156
Tert-butyl 2-(4,4,4-trifluorobutylamino)acetate
CID 58330495
Tert-butyl 2-[(2,2,2-trifluoroethyl)amino]acetate
CID 60680127
(2S)-3-fluoro-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 87207420
2-Methylpropane;2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 143680843
Tert-butyl 2-(2,2-difluoropropylamino)acetate
CID 156517913
2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane
CID 157031050
2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane
CID 157031927
Tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetaldehyde
CID 161670893
Tert-butyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate;fermium;2-(oxomethylamino)acetic acid
CID 162685004

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid (CID 162642342) is tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C([2H])([2H])NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is ZYVXOTNFVFLVAC-NXIGQQGZSA-N. The full InChI is InChI=1S/C7H15NO2.C2HF3O2/c1-7(2,3)10-6(9)5-8-4;3-2(4,5)1(6)7/h8H,5H2,1-4H3;(H,6,7)/i4D3;.
What are the key properties of tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid?
tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 262.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trideuteriomethylamino)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162642342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).