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

C13H18FNO2 — CID 58458914

IUPACtert-butyl 2-[(4-fluorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-13(2,3)17-12(16)9-15-8-10-4-6-11(14)7-5-10/h4-7,15H,8-9H2,1-3H3
InChIKeySURVODFKWKHCII-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.26
Rot. Bonds4

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

tert-butyl 2-[(4-fluorophenyl)methylamino]acetate (PubChem CID 58458914) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorophenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorophenyl)methylamino]acetate
PubChem CID58458914
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Nametert-butyl 2-[(4-fluorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-13(2,3)17-12(16)9-15-8-10-4-6-11(14)7-5-10/h4-7,15H,8-9H2,1-3H3
InChIKeySURVODFKWKHCII-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorophenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(4-fluorophenyl)methylamino]acetate (CID 58458914) is tert-butyl 2-[(4-fluorophenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-fluorophenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-fluorophenyl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[(4-fluorophenyl)methylamino]acetate?
The InChIKey is SURVODFKWKHCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,3)17-12(16)9-15-8-10-4-6-11(14)7-5-10/h4-7,15H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-fluorophenyl)methylamino]acetate?
tert-butyl 2-[(4-fluorophenyl)methylamino]acetate has a molecular weight of 239.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorophenyl)methylamino]acetate is sourced from PubChem (CID 58458914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).