methyl 3-oxo-3-(2-oxoethylamino)propanoate

C6H9NO4 — CID 21254727

IUPACmethyl 3-oxo-3-(2-oxoethylamino)propanoate
SMILESCOC(=O)CC(=O)NCC=O
InChIInChI=1S/C6H9NO4/c1-11-6(10)4-5(9)7-2-3-8/h3H,2,4H2,1H3,(H,7,9)
InChIKeyGPYLEJFXHRPWRZ-UHFFFAOYSA-N
MW159.14 g/mol
LogP-1.14
Rot. Bonds4

About methyl 3-oxo-3-(2-oxoethylamino)propanoate

methyl 3-oxo-3-(2-oxoethylamino)propanoate (PubChem CID 21254727) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is methyl 3-oxo-3-(2-oxoethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(2-oxoethylamino)propanoate
PubChem CID21254727
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namemethyl 3-oxo-3-(2-oxoethylamino)propanoate
SMILESCOC(=O)CC(=O)NCC=O
InChIInChI=1S/C6H9NO4/c1-11-6(10)4-5(9)7-2-3-8/h3H,2,4H2,1H3,(H,7,9)
InChIKeyGPYLEJFXHRPWRZ-UHFFFAOYSA-N
XLogP-1.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(2-oxoethylamino)propanoate?
The IUPAC name of methyl 3-oxo-3-(2-oxoethylamino)propanoate (CID 21254727) is methyl 3-oxo-3-(2-oxoethylamino)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(2-oxoethylamino)propanoate?
The canonical SMILES for methyl 3-oxo-3-(2-oxoethylamino)propanoate is COC(=O)CC(=O)NCC=O.
What is the InChIKey of methyl 3-oxo-3-(2-oxoethylamino)propanoate?
The InChIKey is GPYLEJFXHRPWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-11-6(10)4-5(9)7-2-3-8/h3H,2,4H2,1H3,(H,7,9).
What are the key properties of methyl 3-oxo-3-(2-oxoethylamino)propanoate?
methyl 3-oxo-3-(2-oxoethylamino)propanoate has a molecular weight of 159.14 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(2-oxoethylamino)propanoate is sourced from PubChem (CID 21254727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).