but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 171151935

IUPACbut-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCC=CCOC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-2-3-4-9-6(8)5-7;3-2(4,5)1(6)7/h2-3H,4-5,7H2,1H3;(H,6,7)
InChIKeyZPUVGJNJWWTKEX-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.70
Rot. Bonds3

About but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid

but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 171151935) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebut-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID171151935
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Namebut-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCC=CCOC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-2-3-4-9-6(8)5-7;3-2(4,5)1(6)7/h2-3H,4-5,7H2,1H3;(H,6,7)
InChIKeyZPUVGJNJWWTKEX-UHFFFAOYSA-N
XLogP0.70
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroacetic acid;2,2,2-trifluoroethyl 2-aminoacetate
CID 88697231
[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
CID 139893647
ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 87485820
[(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate
CID 23242159
but-2-enyl octanoate
CID 141242223
[(E)-but-2-enyl] pent-4-ynoate
CID 14112484
2-aminoacetaldehyde;2,2,2-trifluoroacetic acid
CID 171923069
1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate
CID 175499446
[(E)-but-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386709
2-oxoethyl acetate;2,2,2-trifluoroacetic acid
CID 175761615
[(E)-but-2-enyl] 2-(4-fluorophenyl)acetate
CID 78830523
2-but-2-enoxycarbonylbutanoic acid
CID 71372006

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 171151935) is but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid is CC=CCOC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is ZPUVGJNJWWTKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-2-3-4-9-6(8)5-7;3-2(4,5)1(6)7/h2-3H,4-5,7H2,1H3;(H,6,7).
What are the key properties of but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171151935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).