ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate

C13H23NO4 — CID 15906292

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

About ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate (PubChem CID 15906292) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate
PubChem CID15906292
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate
SMILESC=CCN(CCC(=O)OCC)CCC(=O)OCC
InChIInChI=1S/C13H23NO4/c1-4-9-14(10-7-12(15)17-5-2)11-8-13(16)18-6-3/h4H,1,5-11H2,2-3H3
InChIKeyDRBNITBUPCALLL-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate (CID 15906292) is ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate is C=CCN(CCC(=O)OCC)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate?
The InChIKey is DRBNITBUPCALLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-9-14(10-7-12(15)17-5-2)11-8-13(16)18-6-3/h4H,1,5-11H2,2-3H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate 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 3-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]propanoate is sourced from PubChem (CID 15906292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).