propyl 2-oxo-2-(prop-2-enylamino)acetate

C8H13NO3 — CID 6420266

IUPACpropyl 2-oxo-2-(prop-2-enylamino)acetate
SMILESC=CCNC(=O)C(=O)OCCC
InChIInChI=1S/C8H13NO3/c1-3-5-9-7(10)8(11)12-6-4-2/h3H,1,4-6H2,2H3,(H,9,10)
InChIKeyQJJLEJADUUYXOE-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds4

About propyl 2-oxo-2-(prop-2-enylamino)acetate

propyl 2-oxo-2-(prop-2-enylamino)acetate (PubChem CID 6420266) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is propyl 2-oxo-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Namepropyl 2-oxo-2-(prop-2-enylamino)acetate
PubChem CID6420266
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namepropyl 2-oxo-2-(prop-2-enylamino)acetate
SMILESC=CCNC(=O)C(=O)OCCC
InChIInChI=1S/C8H13NO3/c1-3-5-9-7(10)8(11)12-6-4-2/h3H,1,4-6H2,2H3,(H,9,10)
InChIKeyQJJLEJADUUYXOE-UHFFFAOYSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-oxo-2-(prop-2-enylamino)acetate?
The IUPAC name of propyl 2-oxo-2-(prop-2-enylamino)acetate (CID 6420266) is propyl 2-oxo-2-(prop-2-enylamino)acetate.
What is the SMILES notation for propyl 2-oxo-2-(prop-2-enylamino)acetate?
The canonical SMILES for propyl 2-oxo-2-(prop-2-enylamino)acetate is C=CCNC(=O)C(=O)OCCC.
What is the InChIKey of propyl 2-oxo-2-(prop-2-enylamino)acetate?
The InChIKey is QJJLEJADUUYXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-9-7(10)8(11)12-6-4-2/h3H,1,4-6H2,2H3,(H,9,10).
What are the key properties of propyl 2-oxo-2-(prop-2-enylamino)acetate?
propyl 2-oxo-2-(prop-2-enylamino)acetate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-oxo-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 6420266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).