ethyl 3-(2-methylprop-2-enoylamino)propanoate

C9H15NO3 — CID 88563955

IUPACethyl 3-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)NCCC(=O)OCC
InChIInChI=1S/C9H15NO3/c1-4-13-8(11)5-6-10-9(12)7(2)3/h2,4-6H2,1,3H3,(H,10,12)
InChIKeyZKUSXHQAEQIOIQ-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds5

About ethyl 3-(2-methylprop-2-enoylamino)propanoate

ethyl 3-(2-methylprop-2-enoylamino)propanoate (PubChem CID 88563955) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 3-(2-methylprop-2-enoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methylprop-2-enoylamino)propanoate
PubChem CID88563955
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 3-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)NCCC(=O)OCC
InChIInChI=1S/C9H15NO3/c1-4-13-8(11)5-6-10-9(12)7(2)3/h2,4-6H2,1,3H3,(H,10,12)
InChIKeyZKUSXHQAEQIOIQ-UHFFFAOYSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-methylprop-2-enoylamino)propanoate?
The IUPAC name of ethyl 3-(2-methylprop-2-enoylamino)propanoate (CID 88563955) is ethyl 3-(2-methylprop-2-enoylamino)propanoate.
What is the SMILES notation for ethyl 3-(2-methylprop-2-enoylamino)propanoate?
The canonical SMILES for ethyl 3-(2-methylprop-2-enoylamino)propanoate is C=C(C)C(=O)NCCC(=O)OCC.
What is the InChIKey of ethyl 3-(2-methylprop-2-enoylamino)propanoate?
The InChIKey is ZKUSXHQAEQIOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-13-8(11)5-6-10-9(12)7(2)3/h2,4-6H2,1,3H3,(H,10,12).
What are the key properties of ethyl 3-(2-methylprop-2-enoylamino)propanoate?
ethyl 3-(2-methylprop-2-enoylamino)propanoate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylprop-2-enoylamino)propanoate is sourced from PubChem (CID 88563955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).