ethyl (E)-4-amino-4-oxobut-2-enoate

C6H9NO3 — CID 5385793

IUPACethyl (E)-4-amino-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(N)=O
InChIInChI=1S/C6H9NO3/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H2,7,8)/b4-3+
InChIKeyNQVHELJXYAFNRV-ONEGZZNKSA-N
MW143.14 g/mol
LogP-0.41
Rot. Bonds3

About ethyl (E)-4-amino-4-oxobut-2-enoate

ethyl (E)-4-amino-4-oxobut-2-enoate (PubChem CID 5385793) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is ethyl (E)-4-amino-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-amino-4-oxobut-2-enoate
PubChem CID5385793
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Nameethyl (E)-4-amino-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(N)=O
InChIInChI=1S/C6H9NO3/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H2,7,8)/b4-3+
InChIKeyNQVHELJXYAFNRV-ONEGZZNKSA-N
XLogP-0.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-amino-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-amino-4-oxobut-2-enoate (CID 5385793) is ethyl (E)-4-amino-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-amino-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-amino-4-oxobut-2-enoate is CCOC(=O)/C=C/C(N)=O.
What is the InChIKey of ethyl (E)-4-amino-4-oxobut-2-enoate?
The InChIKey is NQVHELJXYAFNRV-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H2,7,8)/b4-3+.
What are the key properties of ethyl (E)-4-amino-4-oxobut-2-enoate?
ethyl (E)-4-amino-4-oxobut-2-enoate has a molecular weight of 143.14 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-amino-4-oxobut-2-enoate is sourced from PubChem (CID 5385793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).