ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate

C11H17NO5 — CID 3399368

IUPACethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate
SMILESCCOC=C(C(=O)NC(=O)CC)C(=O)OCC
InChIInChI=1S/C11H17NO5/c1-4-9(13)12-10(14)8(7-16-5-2)11(15)17-6-3/h7H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyZDCFWXPPZGEKJD-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.52
Rot. Bonds6

About ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate

ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate (PubChem CID 3399368) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate
PubChem CID3399368
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nameethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate
SMILESCCOC=C(C(=O)NC(=O)CC)C(=O)OCC
InChIInChI=1S/C11H17NO5/c1-4-9(13)12-10(14)8(7-16-5-2)11(15)17-6-3/h7H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyZDCFWXPPZGEKJD-UHFFFAOYSA-N
XLogP0.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate?
The IUPAC name of ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate (CID 3399368) is ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate?
The canonical SMILES for ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate is CCOC=C(C(=O)NC(=O)CC)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate?
The InChIKey is ZDCFWXPPZGEKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-9(13)12-10(14)8(7-16-5-2)11(15)17-6-3/h7H,4-6H2,1-3H3,(H,12,13,14).
What are the key properties of ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate?
ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate has a molecular weight of 243.26 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate is sourced from PubChem (CID 3399368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).