ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate

C12H13NO3 — CID 13165119

IUPACethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\N)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3/b10-8-
InChIKeyHGEPTLCGHHRQMN-NTMALXAHSA-N
MW219.24 g/mol
LogP1.12
Rot. Bonds4

About ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate

ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate (PubChem CID 13165119) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
PubChem CID13165119
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\N)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3/b10-8-
InChIKeyHGEPTLCGHHRQMN-NTMALXAHSA-N
XLogP1.12
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate?
The IUPAC name of ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate (CID 13165119) is ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate?
The canonical SMILES for ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate is CCOC(=O)C(=O)/C=C(\N)c1ccccc1.
What is the InChIKey of ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate?
The InChIKey is HGEPTLCGHHRQMN-NTMALXAHSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3/b10-8-.
What are the key properties of ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate?
ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate has a molecular weight of 219.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate is sourced from PubChem (CID 13165119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).