methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate

C13H14FN3O3 — CID 106401710

IUPACmethyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2noc(C)n2)cc1F
InChIInChI=1S/C13H14FN3O3/c1-8-16-12(17-20-8)7-15-6-9-3-4-10(11(14)5-9)13(18)19-2/h3-5,15H,6-7H2,1-2H3
InChIKeyDWZFNJRQYCWSCR-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.59
Rot. Bonds5

About methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate

methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate (PubChem CID 106401710) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate
PubChem CID106401710
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Namemethyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2noc(C)n2)cc1F
InChIInChI=1S/C13H14FN3O3/c1-8-16-12(17-20-8)7-15-6-9-3-4-10(11(14)5-9)13(18)19-2/h3-5,15H,6-7H2,1-2H3
InChIKeyDWZFNJRQYCWSCR-UHFFFAOYSA-N
XLogP1.59
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
1-(4-ethylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721561
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-methyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carboxylate
CID 103847119
1-(3,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078698
methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate
CID 106700265
1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078694
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid
CID 106401631
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107
methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
CID 106700114

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate (CID 106401710) is methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2noc(C)n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate?
The InChIKey is DWZFNJRQYCWSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-8-16-12(17-20-8)7-15-6-9-3-4-10(11(14)5-9)13(18)19-2/h3-5,15H,6-7H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate?
methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate has a molecular weight of 279.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate is sourced from PubChem (CID 106401710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).