[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate

C15H19NO6 — CID 2572044

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
SMILESC=CCNC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H19NO6/c1-5-6-16-13(17)9-22-15(18)10-7-11(19-2)14(21-4)12(8-10)20-3/h5,7-8H,1,6,9H2,2-4H3,(H,16,17)
InChIKeyZGMOKPYDCUIGQP-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.17
Rot. Bonds8

About [2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 2572044) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
PubChem CID2572044
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
SMILESC=CCNC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H19NO6/c1-5-6-16-13(17)9-22-15(18)10-7-11(19-2)14(21-4)12(8-10)20-3/h5,7-8H,1,6,9H2,2-4H3,(H,16,17)
InChIKeyZGMOKPYDCUIGQP-UHFFFAOYSA-N
XLogP1.17
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201461
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 18777292
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18074118
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308886
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201445
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013174
prop-2-enyl 3,5-dimethoxy-4-prop-2-enoxybenzoate
CID 53231025
[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 18074008
2-(4-acetyl-2-methoxyphenoxy)-N-prop-2-enylacetamide
CID 24708758

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate (CID 2572044) is [2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate is C=CCNC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is ZGMOKPYDCUIGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-5-6-16-13(17)9-22-15(18)10-7-11(19-2)14(21-4)12(8-10)20-3/h5,7-8H,1,6,9H2,2-4H3,(H,16,17).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 309.32 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2572044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).