ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate

C12H14FNO3 — CID 56675230

IUPACethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-2-17-12(16)7-11(15)14-8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyGLKMYNISNCFKGR-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.40
Rot. Bonds5

About ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate

ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate (PubChem CID 56675230) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate
PubChem CID56675230
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Nameethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-2-17-12(16)7-11(15)14-8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyGLKMYNISNCFKGR-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate (CID 56675230) is ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate?
The InChIKey is GLKMYNISNCFKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-2-17-12(16)7-11(15)14-8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate?
ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate has a molecular weight of 239.25 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 56675230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).