methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate

C12H13NO4 — CID 176541652

IUPACmethyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate
SMILESCNC(C(=O)OC)C(=C=O)c1ccc(O)cc1
InChIInChI=1S/C12H13NO4/c1-13-11(12(16)17-2)10(7-14)8-3-5-9(15)6-4-8/h3-6,11,13,15H,1-2H3
InChIKeyAMRYKOXWPLRJPU-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.37
Rot. Bonds4

About methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate

methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate (PubChem CID 176541652) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate
PubChem CID176541652
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate
SMILESCNC(C(=O)OC)C(=C=O)c1ccc(O)cc1
InChIInChI=1S/C12H13NO4/c1-13-11(12(16)17-2)10(7-14)8-3-5-9(15)6-4-8/h3-6,11,13,15H,1-2H3
InChIKeyAMRYKOXWPLRJPU-UHFFFAOYSA-N
XLogP0.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate
CID 57287091
dimethyl 2-(methylamino)propanedioate;ethane
CID 143043774
CID 159177716
CID 159177716
(2S)-2-hydrazinyl-4-oxo-3-phenylbut-3-enoic acid
CID 141150273
methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate
CID 86679247
methyl 2-(4-hydroxyphenoxy)butanoate
CID 23513287
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 62393477
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-amino-3-(4-hydroxyphenyl)butanoate
CID 83909294
(4-hydroxyphenyl) 2-(methylamino)propanoate
CID 77292098
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate (CID 176541652) is methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate is CNC(C(=O)OC)C(=C=O)c1ccc(O)cc1.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate?
The InChIKey is AMRYKOXWPLRJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13-11(12(16)17-2)10(7-14)8-3-5-9(15)6-4-8/h3-6,11,13,15H,1-2H3.
What are the key properties of methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate?
methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate has a molecular weight of 235.24 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate is sourced from PubChem (CID 176541652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).