(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C13H15NO5 — CID 6163287

IUPAC(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(N)=O)cc1OC
InChIInChI=1S/C13H15NO5/c1-17-10-5-3-9(7-11(10)18-2)4-6-13(16)19-8-12(14)15/h3-7H,8H2,1-2H3,(H2,14,15)/b6-4+
InChIKeyVYTBESOGXYTHHC-GQCTYLIASA-N
MW265.27 g/mol
LogP0.75
Rot. Bonds6

About (2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 6163287) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID6163287
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Name(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(N)=O)cc1OC
InChIInChI=1S/C13H15NO5/c1-17-10-5-3-9(7-11(10)18-2)4-6-13(16)19-8-12(14)15/h3-7H,8H2,1-2H3,(H2,14,15)/b6-4+
InChIKeyVYTBESOGXYTHHC-GQCTYLIASA-N
XLogP0.75
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
2-methylprop-2-enyl (E)-3-(4-methoxy-3-trimethylsilyloxyphenyl)prop-2-enoate
CID 5352628
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 6163287) is (2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(N)=O)cc1OC.
What is the InChIKey of (2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is VYTBESOGXYTHHC-GQCTYLIASA-N. The full InChI is InChI=1S/C13H15NO5/c1-17-10-5-3-9(7-11(10)18-2)4-6-13(16)19-8-12(14)15/h3-7H,8H2,1-2H3,(H2,14,15)/b6-4+.
What are the key properties of (2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 265.27 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6163287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).