ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate

C12H19NO5 — CID 76618119

IUPACethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCC=CC(=O)N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C12H19NO5/c1-4-7-10(14)13(8-11(15)17-5-2)9-12(16)18-6-3/h4,7H,5-6,8-9H2,1-3H3
InChIKeyLTVKLQMYZFNZIV-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.52
Rot. Bonds7

About ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 76618119) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate
PubChem CID76618119
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nameethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCC=CC(=O)N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C12H19NO5/c1-4-7-10(14)13(8-11(15)17-5-2)9-12(16)18-6-3/h4,7H,5-6,8-9H2,1-3H3
InChIKeyLTVKLQMYZFNZIV-UHFFFAOYSA-N
XLogP0.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate (CID 76618119) is ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate is CC=CC(=O)N(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is LTVKLQMYZFNZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-7-10(14)13(8-11(15)17-5-2)9-12(16)18-6-3/h4,7H,5-6,8-9H2,1-3H3.
What are the key properties of ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate?
ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 257.29 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[but-2-enoyl-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 76618119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).