ethyl 2-amino-4-(4-fluorophenoxy)butanoate

C12H16FNO3 — CID 22253117

IUPACethyl 2-amino-4-(4-fluorophenoxy)butanoate
SMILESCCOC(=O)C(N)CCOc1ccc(F)cc1
InChIInChI=1S/C12H16FNO3/c1-2-16-12(15)11(14)7-8-17-10-5-3-9(13)4-6-10/h3-6,11H,2,7-8,14H2,1H3
InChIKeyZBELNMOHCKBHPS-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.49
Rot. Bonds6

About ethyl 2-amino-4-(4-fluorophenoxy)butanoate

ethyl 2-amino-4-(4-fluorophenoxy)butanoate (PubChem CID 22253117) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-fluorophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-fluorophenoxy)butanoate
PubChem CID22253117
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Nameethyl 2-amino-4-(4-fluorophenoxy)butanoate
SMILESCCOC(=O)C(N)CCOc1ccc(F)cc1
InChIInChI=1S/C12H16FNO3/c1-2-16-12(15)11(14)7-8-17-10-5-3-9(13)4-6-10/h3-6,11H,2,7-8,14H2,1H3
InChIKeyZBELNMOHCKBHPS-UHFFFAOYSA-N
XLogP1.49
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-fluorophenoxy)butanoate?
The IUPAC name of ethyl 2-amino-4-(4-fluorophenoxy)butanoate (CID 22253117) is ethyl 2-amino-4-(4-fluorophenoxy)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(4-fluorophenoxy)butanoate?
The canonical SMILES for ethyl 2-amino-4-(4-fluorophenoxy)butanoate is CCOC(=O)C(N)CCOc1ccc(F)cc1.
What is the InChIKey of ethyl 2-amino-4-(4-fluorophenoxy)butanoate?
The InChIKey is ZBELNMOHCKBHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-2-16-12(15)11(14)7-8-17-10-5-3-9(13)4-6-10/h3-6,11H,2,7-8,14H2,1H3.
What are the key properties of ethyl 2-amino-4-(4-fluorophenoxy)butanoate?
ethyl 2-amino-4-(4-fluorophenoxy)butanoate has a molecular weight of 241.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-fluorophenoxy)butanoate is sourced from PubChem (CID 22253117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).