ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate

C13H17NO4 — CID 83969770

IUPACethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1ccc(OC)c(N)c1
InChIInChI=1S/C13H17NO4/c1-3-18-13(16)8-10(15)6-9-4-5-12(17-2)11(14)7-9/h4-5,7H,3,6,8,14H2,1-2H3
InChIKeyADJMIFMHFBDCQW-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.34
Rot. Bonds6

About ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate

ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate (PubChem CID 83969770) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate
PubChem CID83969770
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1ccc(OC)c(N)c1
InChIInChI=1S/C13H17NO4/c1-3-18-13(16)8-10(15)6-9-4-5-12(17-2)11(14)7-9/h4-5,7H,3,6,8,14H2,1-2H3
InChIKeyADJMIFMHFBDCQW-UHFFFAOYSA-N
XLogP1.34
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
1-(3-amino-4-ethoxyphenyl)propan-2-one
CID 54371004
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60972714
methyl 2-(4-amino-3-ethoxyphenyl)acetate
CID 146285643
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
3-(3-amino-4-methoxyphenyl)-N-ethylpropanamide
CID 39245446
1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea
CID 54881405
1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one
CID 66045753
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
N-[(3-amino-4-methoxyphenyl)methyl]-2,2-dimethylbutanamide
CID 62678934
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate (CID 83969770) is ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate is CCOC(=O)CC(=O)Cc1ccc(OC)c(N)c1.
What is the InChIKey of ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate?
The InChIKey is ADJMIFMHFBDCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-13(16)8-10(15)6-9-4-5-12(17-2)11(14)7-9/h4-5,7H,3,6,8,14H2,1-2H3.
What are the key properties of ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate?
ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate has a molecular weight of 251.28 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate is sourced from PubChem (CID 83969770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).