methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate

C15H19NO4 — CID 76872215

IUPACmethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
SMILESCCOc1ccc(C=CC(=O)NC(C)C(=O)OC)cc1
InChIInChI=1S/C15H19NO4/c1-4-20-13-8-5-12(6-9-13)7-10-14(17)16-11(2)15(18)19-3/h5-11H,4H2,1-3H3,(H,16,17)
InChIKeyOPEYPPSFGWPWNA-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.78
Rot. Bonds6

About methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate

methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 76872215) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
PubChem CID76872215
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
SMILESCCOc1ccc(C=CC(=O)NC(C)C(=O)OC)cc1
InChIInChI=1S/C15H19NO4/c1-4-20-13-8-5-12(6-9-13)7-10-14(17)16-11(2)15(18)19-3/h5-11H,4H2,1-3H3,(H,16,17)
InChIKeyOPEYPPSFGWPWNA-UHFFFAOYSA-N
XLogP1.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752123
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252983
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]prop-2-enamide
CID 30384346
(E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103798984
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate (CID 76872215) is methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate is CCOc1ccc(C=CC(=O)NC(C)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is OPEYPPSFGWPWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-20-13-8-5-12(6-9-13)7-10-14(17)16-11(2)15(18)19-3/h5-11H,4H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate?
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 277.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 76872215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).