ethyl 2-oxo-2-(prop-2-ynylamino)acetate

C7H9NO3 — CID 57447262

IUPACethyl 2-oxo-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(=O)C(=O)OCC
InChIInChI=1S/C7H9NO3/c1-3-5-8-6(9)7(10)11-4-2/h1H,4-5H2,2H3,(H,8,9)
InChIKeyUPWLMHSHVPYZDT-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.70
Rot. Bonds2

About ethyl 2-oxo-2-(prop-2-ynylamino)acetate

ethyl 2-oxo-2-(prop-2-ynylamino)acetate (PubChem CID 57447262) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is ethyl 2-oxo-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(prop-2-ynylamino)acetate
PubChem CID57447262
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Nameethyl 2-oxo-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(=O)C(=O)OCC
InChIInChI=1S/C7H9NO3/c1-3-5-8-6(9)7(10)11-4-2/h1H,4-5H2,2H3,(H,8,9)
InChIKeyUPWLMHSHVPYZDT-UHFFFAOYSA-N
XLogP-0.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(prop-2-ynylamino)acetate?
The IUPAC name of ethyl 2-oxo-2-(prop-2-ynylamino)acetate (CID 57447262) is ethyl 2-oxo-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(prop-2-ynylamino)acetate?
The canonical SMILES for ethyl 2-oxo-2-(prop-2-ynylamino)acetate is C#CCNC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-oxo-2-(prop-2-ynylamino)acetate?
The InChIKey is UPWLMHSHVPYZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3-5-8-6(9)7(10)11-4-2/h1H,4-5H2,2H3,(H,8,9).
What are the key properties of ethyl 2-oxo-2-(prop-2-ynylamino)acetate?
ethyl 2-oxo-2-(prop-2-ynylamino)acetate has a molecular weight of 155.15 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 57447262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).