2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid

C12H12FN3O3 — CID 167899340

IUPAC2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1noc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H12FN3O3/c1-16(7-11(17)18)12-14-10(19-15-12)6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyAIPNIQIFKRTEOQ-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.32
Rot. Bonds5

About 2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid

2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid (PubChem CID 167899340) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid
PubChem CID167899340
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1noc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H12FN3O3/c1-16(7-11(17)18)12-14-10(19-15-12)6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyAIPNIQIFKRTEOQ-UHFFFAOYSA-N
XLogP1.32
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid
CID 4204133
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 82291025
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
CID 79269993
5-benzyl-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 75463986
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 6459156
4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 103816129
2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]acetic acid
CID 116799732
4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 42540179
N-[4-(5-benzyl-1,2,4-oxadiazol-3-yl)phenyl]-4-fluorobenzamide
CID 17052840
3-(4-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 100548168

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid (CID 167899340) is 2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid is CN(CC(=O)O)c1noc(Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid?
The InChIKey is AIPNIQIFKRTEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-16(7-11(17)18)12-14-10(19-15-12)6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid?
2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid has a molecular weight of 265.24 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 167899340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).