ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 72699081

IUPACethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)/C=C/CN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-2-9-6(8)4-3-5-7;3-2(4,5)1(6)7/h3-4H,2,5,7H2,1H3;(H,6,7)/b4-3+;
InChIKeyPBCUXVBAFHEINJ-BJILWQEISA-N
MW243.18 g/mol
LogP0.70
Rot. Bonds3

About ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid

ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid (PubChem CID 72699081) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid
PubChem CID72699081
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Nameethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)/C=C/CN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-2-9-6(8)4-3-5-7;3-2(4,5)1(6)7/h3-4H,2,5,7H2,1H3;(H,6,7)/b4-3+;
InChIKeyPBCUXVBAFHEINJ-BJILWQEISA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid (CID 72699081) is ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid is CCOC(=O)/C=C/CN.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid?
The InChIKey is PBCUXVBAFHEINJ-BJILWQEISA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-2-9-6(8)4-3-5-7;3-2(4,5)1(6)7/h3-4H,2,5,7H2,1H3;(H,6,7)/b4-3+;.
What are the key properties of ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid?
ethyl (E)-4-aminobut-2-enoate;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 ethyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72699081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).