ethyl 2-[methyl(prop-2-enoyl)amino]acetate

C8H13NO3 — CID 54428018

IUPACethyl 2-[methyl(prop-2-enoyl)amino]acetate
SMILESC=CC(=O)N(C)CC(=O)OCC
InChIInChI=1S/C8H13NO3/c1-4-7(10)9(3)6-8(11)12-5-2/h4H,1,5-6H2,2-3H3
InChIKeyWFMPCOSIJPOQBV-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.19
Rot. Bonds4

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

ethyl 2-[methyl(prop-2-enoyl)amino]acetate (PubChem CID 54428018) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 2-[methyl(prop-2-enoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl(prop-2-enoyl)amino]acetate
PubChem CID54428018
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 2-[methyl(prop-2-enoyl)amino]acetate
SMILESC=CC(=O)N(C)CC(=O)OCC
InChIInChI=1S/C8H13NO3/c1-4-7(10)9(3)6-8(11)12-5-2/h4H,1,5-6H2,2-3H3
InChIKeyWFMPCOSIJPOQBV-UHFFFAOYSA-N
XLogP0.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.19
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 2-[methyl(prop-2-enoyl)amino]acetate?
The IUPAC name of ethyl 2-[methyl(prop-2-enoyl)amino]acetate (CID 54428018) is ethyl 2-[methyl(prop-2-enoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[methyl(prop-2-enoyl)amino]acetate?
The canonical SMILES for ethyl 2-[methyl(prop-2-enoyl)amino]acetate is C=CC(=O)N(C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[methyl(prop-2-enoyl)amino]acetate?
The InChIKey is WFMPCOSIJPOQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-7(10)9(3)6-8(11)12-5-2/h4H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-[methyl(prop-2-enoyl)amino]acetate?
ethyl 2-[methyl(prop-2-enoyl)amino]acetate has a molecular weight of 171.20 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl(prop-2-enoyl)amino]acetate is sourced from PubChem (CID 54428018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).