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

C11H11NO3 — CID 13165118

IUPACmethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\N)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-7H,12H2,1H3/b9-7-
InChIKeyZIFNWKDRZQCTPQ-CLFYSBASSA-N
MW205.21 g/mol
LogP0.73
Rot. Bonds3

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

methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate (PubChem CID 13165118) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
PubChem CID13165118
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\N)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-7H,12H2,1H3/b9-7-
InChIKeyZIFNWKDRZQCTPQ-CLFYSBASSA-N
XLogP0.73
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.73
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 methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate?
The IUPAC name of methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate (CID 13165118) is methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate?
The canonical SMILES for methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate is COC(=O)C(=O)/C=C(\N)c1ccccc1.
What is the InChIKey of methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate?
The InChIKey is ZIFNWKDRZQCTPQ-CLFYSBASSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-7H,12H2,1H3/b9-7-.
What are the key properties of methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate?
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate has a molecular weight of 205.21 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate is sourced from PubChem (CID 13165118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).