ethyl 3-[methyl(prop-2-enoyl)amino]propanoate

C9H15NO3 — CID 11126961

IUPACethyl 3-[methyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(C)CCC(=O)OCC
InChIInChI=1S/C9H15NO3/c1-4-8(11)10(3)7-6-9(12)13-5-2/h4H,1,5-7H2,2-3H3
InChIKeyKESYBXVLHBPCMZ-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.58
Rot. Bonds5

About ethyl 3-[methyl(prop-2-enoyl)amino]propanoate

ethyl 3-[methyl(prop-2-enoyl)amino]propanoate (PubChem CID 11126961) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 3-[methyl(prop-2-enoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl(prop-2-enoyl)amino]propanoate
PubChem CID11126961
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 3-[methyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(C)CCC(=O)OCC
InChIInChI=1S/C9H15NO3/c1-4-8(11)10(3)7-6-9(12)13-5-2/h4H,1,5-7H2,2-3H3
InChIKeyKESYBXVLHBPCMZ-UHFFFAOYSA-N
XLogP0.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.58
H-Bond Donors ≤ 50
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-[methyl(prop-2-enoyl)amino]propanoate?
The IUPAC name of ethyl 3-[methyl(prop-2-enoyl)amino]propanoate (CID 11126961) is ethyl 3-[methyl(prop-2-enoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl(prop-2-enoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[methyl(prop-2-enoyl)amino]propanoate is C=CC(=O)N(C)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[methyl(prop-2-enoyl)amino]propanoate?
The InChIKey is KESYBXVLHBPCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-8(11)10(3)7-6-9(12)13-5-2/h4H,1,5-7H2,2-3H3.
What are the key properties of ethyl 3-[methyl(prop-2-enoyl)amino]propanoate?
ethyl 3-[methyl(prop-2-enoyl)amino]propanoate has a molecular weight of 185.22 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl(prop-2-enoyl)amino]propanoate is sourced from PubChem (CID 11126961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).