ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate

C14H25NO4 — CID 46900986

IUPACethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate
SMILESC=CCN(CCCC(=O)OCC)CCC(=O)OCC
InChIInChI=1S/C14H25NO4/c1-4-10-15(12-9-14(17)19-6-3)11-7-8-13(16)18-5-2/h4H,1,5-12H2,2-3H3
InChIKeyFTQCSFQBOKPGRO-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.77
Rot. Bonds11

About ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate

ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate (PubChem CID 46900986) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate
PubChem CID46900986
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate
SMILESC=CCN(CCCC(=O)OCC)CCC(=O)OCC
InChIInChI=1S/C14H25NO4/c1-4-10-15(12-9-14(17)19-6-3)11-7-8-13(16)18-5-2/h4H,1,5-12H2,2-3H3
InChIKeyFTQCSFQBOKPGRO-UHFFFAOYSA-N
XLogP1.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.77
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 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate?
The IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate (CID 46900986) is ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate.
What is the SMILES notation for ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate?
The canonical SMILES for ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate is C=CCN(CCCC(=O)OCC)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate?
The InChIKey is FTQCSFQBOKPGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-10-15(12-9-14(17)19-6-3)11-7-8-13(16)18-5-2/h4H,1,5-12H2,2-3H3.
What are the key properties of ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate?
ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate has a molecular weight of 271.36 g/mol, XLogP of 1.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate is sourced from PubChem (CID 46900986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).