ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate

C13H17NO4 — CID 70541669

IUPACethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1cc(N)c(O)c(OC)c1
InChIInChI=1S/C13H17NO4/c1-4-18-13(16)8(2)5-9-6-10(14)12(15)11(7-9)17-3/h5-7,15H,4,14H2,1-3H3
InChIKeyXZIFAPVJBYMIFP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.95
Rot. Bonds4

About ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate

ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate (PubChem CID 70541669) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate
PubChem CID70541669
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1cc(N)c(O)c(OC)c1
InChIInChI=1S/C13H17NO4/c1-4-18-13(16)8(2)5-9-6-10(14)12(15)11(7-9)17-3/h5-7,15H,4,14H2,1-3H3
InChIKeyXZIFAPVJBYMIFP-UHFFFAOYSA-N
XLogP1.95
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 139784419
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl (Z)-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-enoate
CID 104503660
ethyl (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoate
CID 10467872
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
2-amino-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenol
CID 25033053
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate (CID 70541669) is ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate is CCOC(=O)C(C)=Cc1cc(N)c(O)c(OC)c1.
What is the InChIKey of ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate?
The InChIKey is XZIFAPVJBYMIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-18-13(16)8(2)5-9-6-10(14)12(15)11(7-9)17-3/h5-7,15H,4,14H2,1-3H3.
What are the key properties of ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate?
ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 70541669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).