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

C12H12ClN3O3 — CID 43442524

IUPAC2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN3O3/c1-16(7-11(17)18)6-10-14-12(19-15-10)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyKRYYXGUBVYLPTP-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.91
Rot. Bonds5

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

2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid (PubChem CID 43442524) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid
PubChem CID43442524
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN3O3/c1-16(7-11(17)18)6-10-14-12(19-15-10)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyKRYYXGUBVYLPTP-UHFFFAOYSA-N
XLogP1.91
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[tert-butyl-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino]acetic acid
CID 79263003
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60839651
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43352454
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
2-methyl-1-[methyl-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]amino]propan-2-ol
CID 79038116
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl-methylamino]acetic acid
CID 43442560
2-methyl-2-[methyl-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]amino]propanoic acid
CID 62821769
N-[(4-chlorophenyl)methyl]-2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenoxy]-N-methylacetamide
CID 50746918
4-chloro-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 91907246
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-cyclobutylamino]ethanol
CID 102677203
3-[(4-chlorophenyl)methyl]-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 2259107
3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine
CID 115079419

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid (CID 43442524) is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1noc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid?
The InChIKey is KRYYXGUBVYLPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-16(7-11(17)18)6-10-14-12(19-15-10)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-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid?
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid has a molecular weight of 281.70 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 43442524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).