ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate

C13H23NO4 — CID 54302600

IUPACethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate
SMILESC=CCN(CCCC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C13H23NO4/c1-4-9-14(11-13(16)18-6-3)10-7-8-12(15)17-5-2/h4H,1,5-11H2,2-3H3
InChIKeySFHKWYDCNKFBDL-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.38
Rot. Bonds10

About ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate

ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate (PubChem CID 54302600) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate
PubChem CID54302600
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate
SMILESC=CCN(CCCC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C13H23NO4/c1-4-9-14(11-13(16)18-6-3)10-7-8-12(15)17-5-2/h4H,1,5-11H2,2-3H3
InChIKeySFHKWYDCNKFBDL-UHFFFAOYSA-N
XLogP1.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[hexyl(prop-2-enyl)amino]acetate
CID 79002539
ethyl 7-[bis(prop-2-enyl)amino]heptanoate
CID 15467062
ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate
CID 78957213
ethyl 2-[2-(2-methylpropoxy)ethyl-prop-2-enylamino]acetate
CID 106456146
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
3-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 106484521
ethyl 2-[2,2-dimethoxyethyl(prop-2-enyl)amino]acetate
CID 115539187
ethyl 2-[2-(2-oxoimidazolidin-1-yl)ethyl-prop-2-enylamino]acetate
CID 113331381
methyl 4-[(2-ethoxy-2-oxoethyl)-propylamino]butanoate
CID 62027143
ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate
CID 115539077
ethyl 2-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]acetate
CID 78977811

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate?
The IUPAC name of ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate (CID 54302600) is ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate.
What is the SMILES notation for ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate?
The canonical SMILES for ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate is C=CCN(CCCC(=O)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate?
The InChIKey is SFHKWYDCNKFBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-9-14(11-13(16)18-6-3)10-7-8-12(15)17-5-2/h4H,1,5-11H2,2-3H3.
What are the key properties of ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate?
ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate has a molecular weight of 257.33 g/mol, XLogP of 1.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate is sourced from PubChem (CID 54302600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).