ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate

C12H19NO5 — CID 163673376

IUPACethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate
SMILESC=CC(=O)N(CC(=O)OCC)CC(=O)OCCC
InChIInChI=1S/C12H19NO5/c1-4-7-18-12(16)9-13(10(14)5-2)8-11(15)17-6-3/h5H,2,4,6-9H2,1,3H3
InChIKeyJEMVTVTVOQHPMF-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.52
Rot. Bonds8

About ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate

ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate (PubChem CID 163673376) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate
PubChem CID163673376
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nameethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate
SMILESC=CC(=O)N(CC(=O)OCC)CC(=O)OCCC
InChIInChI=1S/C12H19NO5/c1-4-7-18-12(16)9-13(10(14)5-2)8-11(15)17-6-3/h5H,2,4,6-9H2,1,3H3
InChIKeyJEMVTVTVOQHPMF-UHFFFAOYSA-N
XLogP0.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate?
The IUPAC name of ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate (CID 163673376) is ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate?
The canonical SMILES for ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate is C=CC(=O)N(CC(=O)OCC)CC(=O)OCCC.
What is the InChIKey of ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate?
The InChIKey is JEMVTVTVOQHPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-7-18-12(16)9-13(10(14)5-2)8-11(15)17-6-3/h5H,2,4,6-9H2,1,3H3.
What are the key properties of ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate?
ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate has a molecular weight of 257.29 g/mol, XLogP of 0.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxo-2-propoxyethyl)-prop-2-enoylamino]acetate is sourced from PubChem (CID 163673376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).