ethyl 3-oxo-3-(prop-2-enylamino)propanoate

C8H13NO3 — CID 24763927

IUPACethyl 3-oxo-3-(prop-2-enylamino)propanoate
SMILESC=CCNC(=O)CC(=O)OCC
InChIInChI=1S/C8H13NO3/c1-3-5-9-7(10)6-8(11)12-4-2/h3H,1,4-6H2,2H3,(H,9,10)
InChIKeyQCHCEDNQVBCWMC-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds5

About ethyl 3-oxo-3-(prop-2-enylamino)propanoate

ethyl 3-oxo-3-(prop-2-enylamino)propanoate (PubChem CID 24763927) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 3-oxo-3-(prop-2-enylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(prop-2-enylamino)propanoate
PubChem CID24763927
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 3-oxo-3-(prop-2-enylamino)propanoate
SMILESC=CCNC(=O)CC(=O)OCC
InChIInChI=1S/C8H13NO3/c1-3-5-9-7(10)6-8(11)12-4-2/h3H,1,4-6H2,2H3,(H,9,10)
InChIKeyQCHCEDNQVBCWMC-UHFFFAOYSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(prop-2-enylamino)propanoate?
The IUPAC name of ethyl 3-oxo-3-(prop-2-enylamino)propanoate (CID 24763927) is ethyl 3-oxo-3-(prop-2-enylamino)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(prop-2-enylamino)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(prop-2-enylamino)propanoate is C=CCNC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxo-3-(prop-2-enylamino)propanoate?
The InChIKey is QCHCEDNQVBCWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-9-7(10)6-8(11)12-4-2/h3H,1,4-6H2,2H3,(H,9,10).
What are the key properties of ethyl 3-oxo-3-(prop-2-enylamino)propanoate?
ethyl 3-oxo-3-(prop-2-enylamino)propanoate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(prop-2-enylamino)propanoate is sourced from PubChem (CID 24763927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).