methyl 2-amino-4-oxo-4-phenylbut-2-enoate

C11H11NO3 — CID 85280020

IUPACmethyl 2-amino-4-oxo-4-phenylbut-2-enoate
SMILESCOC(=O)C(N)=CC(=O)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-11(14)9(12)7-10(13)8-5-3-2-4-6-8/h2-7H,12H2,1H3
InChIKeyROODRHFXMBHSRY-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.88
Rot. Bonds3

About methyl 2-amino-4-oxo-4-phenylbut-2-enoate

methyl 2-amino-4-oxo-4-phenylbut-2-enoate (PubChem CID 85280020) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 2-amino-4-oxo-4-phenylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-amino-4-oxo-4-phenylbut-2-enoate
PubChem CID85280020
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 2-amino-4-oxo-4-phenylbut-2-enoate
SMILESCOC(=O)C(N)=CC(=O)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-11(14)9(12)7-10(13)8-5-3-2-4-6-8/h2-7H,12H2,1H3
InChIKeyROODRHFXMBHSRY-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
CID 143031018
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
sodium;3-amino-1-phenylbut-2-en-1-one;hydride
CID 173426072
dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate
CID 101017072
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
sodium;3-amino-1,3-diphenylprop-2-en-1-one;hydride
CID 173426238
3-amino-4-methoxy-4-oxobut-2-enoic acid
CID 149437355
difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
CID 171855005
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-oxo-4-phenylbut-2-enoate?
The IUPAC name of methyl 2-amino-4-oxo-4-phenylbut-2-enoate (CID 85280020) is methyl 2-amino-4-oxo-4-phenylbut-2-enoate.
What is the SMILES notation for methyl 2-amino-4-oxo-4-phenylbut-2-enoate?
The canonical SMILES for methyl 2-amino-4-oxo-4-phenylbut-2-enoate is COC(=O)C(N)=CC(=O)c1ccccc1.
What is the InChIKey of methyl 2-amino-4-oxo-4-phenylbut-2-enoate?
The InChIKey is ROODRHFXMBHSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-11(14)9(12)7-10(13)8-5-3-2-4-6-8/h2-7H,12H2,1H3.
What are the key properties of methyl 2-amino-4-oxo-4-phenylbut-2-enoate?
methyl 2-amino-4-oxo-4-phenylbut-2-enoate has a molecular weight of 205.21 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-oxo-4-phenylbut-2-enoate is sourced from PubChem (CID 85280020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).