Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate

C13H13NO4 — CID 54559947

IUPACmethyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate
SMILESCOC(=O)CC1=CC(=O)N1OCC2=CC=CC=C2
InChIInChI=1S/C13H13NO4/c1-17-13(16)8-11-7-12(15)14(11)18-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChIKeyZPVFLEUERUNORT-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.90
Rot. Bonds6

About Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate

Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate (PubChem CID 54559947) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate.

Molecular Properties

Compound NameMethyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate
PubChem CID54559947
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate
SMILESCOC(=O)CC1=CC(=O)N1OCC2=CC=CC=C2
InChIInChI=1S/C13H13NO4/c1-17-13(16)8-11-7-12(15)14(11)18-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChIKeyZPVFLEUERUNORT-UHFFFAOYSA-N
XLogP0.90
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity358

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate?
The IUPAC name of Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate (CID 54559947) is methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate.
What is the SMILES notation for Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate?
The canonical SMILES for Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate is COC(=O)CC1=CC(=O)N1OCC2=CC=CC=C2.
What is the InChIKey of Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate?
The InChIKey is ZPVFLEUERUNORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-17-13(16)8-11-7-12(15)14(11)18-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3.
What are the key properties of Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate?
Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate has a molecular weight of 247.25 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-(4-oxo-1-phenylmethoxyazet-2-yl)acetate is sourced from PubChem (CID 54559947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).