ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate

C14H19NO3 — CID 144913014

IUPACethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(C)cc1N)C(C)=O
InChIInChI=1S/C14H19NO3/c1-4-18-14(17)12(10(3)16)8-11-6-5-9(2)7-13(11)15/h5-7,12H,4,8,15H2,1-3H3
InChIKeyXULKIUBKWKQENR-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.89
Rot. Bonds5

About ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate

ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate (PubChem CID 144913014) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate
PubChem CID144913014
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(C)cc1N)C(C)=O
InChIInChI=1S/C14H19NO3/c1-4-18-14(17)12(10(3)16)8-11-6-5-9(2)7-13(11)15/h5-7,12H,4,8,15H2,1-3H3
InChIKeyXULKIUBKWKQENR-UHFFFAOYSA-N
XLogP1.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
CID 58836585
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate
CID 14615232
ethyl 3-(2-chloro-4-methylphenyl)-2-hydroxypropanoate
CID 106866425
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
CID 138755721
ethyl 2-amino-3-(2-amino-5-chlorophenyl)propanoate
CID 170884905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate (CID 144913014) is ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate is CCOC(=O)C(Cc1ccc(C)cc1N)C(C)=O.
What is the InChIKey of ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate?
The InChIKey is XULKIUBKWKQENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-18-14(17)12(10(3)16)8-11-6-5-9(2)7-13(11)15/h5-7,12H,4,8,15H2,1-3H3.
What are the key properties of ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate?
ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate has a molecular weight of 249.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 144913014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).