ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate

C12H15NO4 — CID 121013946

IUPACethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C12H15NO4/c1-2-17-12(16)10(11(13)15)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H2,13,15)
InChIKeySOSJMMYSFJBWHH-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.60
Rot. Bonds5

About ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate

ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate (PubChem CID 121013946) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
PubChem CID121013946
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C12H15NO4/c1-2-17-12(16)10(11(13)15)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H2,13,15)
InChIKeySOSJMMYSFJBWHH-UHFFFAOYSA-N
XLogP0.60
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate
CID 140570565
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate
CID 14615232
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 3-(4-hydroxyphenyl)-2-pyrrol-1-ylpropanoate
CID 18625802
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate (CID 121013946) is ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate is CCOC(=O)C(Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate?
The InChIKey is SOSJMMYSFJBWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-17-12(16)10(11(13)15)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H2,13,15).
What are the key properties of ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate?
ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate has a molecular weight of 237.25 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate is sourced from PubChem (CID 121013946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).