tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate

C13H18FNO3 — CID 23519152

IUPACtert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate
SMILESCC(C)(C)OC(=O)CONCc1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-13(2,3)18-12(16)9-17-15-8-10-4-6-11(14)7-5-10/h4-7,15H,8-9H2,1-3H3
InChIKeyIITAFWUULUCYRH-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.19
Rot. Bonds5

About tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate

tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate (PubChem CID 23519152) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate
PubChem CID23519152
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Nametert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate
SMILESCC(C)(C)OC(=O)CONCc1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-13(2,3)18-12(16)9-17-15-8-10-4-6-11(14)7-5-10/h4-7,15H,8-9H2,1-3H3
InChIKeyIITAFWUULUCYRH-UHFFFAOYSA-N
XLogP2.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate?
The IUPAC name of tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate (CID 23519152) is tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate?
The canonical SMILES for tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate is CC(C)(C)OC(=O)CONCc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate?
The InChIKey is IITAFWUULUCYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,3)18-12(16)9-17-15-8-10-4-6-11(14)7-5-10/h4-7,15H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate?
tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate has a molecular weight of 255.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorophenyl)methylamino]oxyacetate is sourced from PubChem (CID 23519152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).