3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid

C13H15NO5 — CID 57361203

IUPAC3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCC(N)=O
InChIInChI=1S/C13H15NO5/c1-2-18-11-7-9(4-6-13(16)17)3-5-10(11)19-8-12(14)15/h3-7H,2,8H2,1H3,(H2,14,15)(H,16,17)
InChIKeyGXHBSLMEJSFTGM-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.05
Rot. Bonds7

About 3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid

3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 57361203) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID57361203
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCC(N)=O
InChIInChI=1S/C13H15NO5/c1-2-18-11-7-9(4-6-13(16)17)3-5-10(11)19-8-12(14)15/h3-7H,2,8H2,1H3,(H2,14,15)(H,16,17)
InChIKeyGXHBSLMEJSFTGM-UHFFFAOYSA-N
XLogP1.05
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 60872249
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
2-[2-ethoxy-4-(hydroxyiminomethyl)phenoxy]acetamide
CID 1223156
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid (CID 57361203) is 3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(C=CC(=O)O)ccc1OCC(N)=O.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is GXHBSLMEJSFTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-18-11-7-9(4-6-13(16)17)3-5-10(11)19-8-12(14)15/h3-7H,2,8H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 57361203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).