ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate

C9H15NO4 — CID 57306758

IUPACethyl 2-ethoxy-2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NC(OCC)C(=O)OCC
InChIInChI=1S/C9H15NO4/c1-4-7(11)10-8(13-5-2)9(12)14-6-3/h4,8H,1,5-6H2,2-3H3,(H,10,11)
InChIKeyAUGNCVYFTKWRBU-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.21
Rot. Bonds6

About ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate

ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate (PubChem CID 57306758) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Nameethyl 2-ethoxy-2-(prop-2-enoylamino)acetate
PubChem CID57306758
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl 2-ethoxy-2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NC(OCC)C(=O)OCC
InChIInChI=1S/C9H15NO4/c1-4-7(11)10-8(13-5-2)9(12)14-6-3/h4,8H,1,5-6H2,2-3H3,(H,10,11)
InChIKeyAUGNCVYFTKWRBU-UHFFFAOYSA-N
XLogP0.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate?
The IUPAC name of ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate (CID 57306758) is ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate.
What is the SMILES notation for ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate?
The canonical SMILES for ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate is C=CC(=O)NC(OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate?
The InChIKey is AUGNCVYFTKWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-7(11)10-8(13-5-2)9(12)14-6-3/h4,8H,1,5-6H2,2-3H3,(H,10,11).
What are the key properties of ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate?
ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate has a molecular weight of 201.22 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 57306758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).