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

C12H12ClN3O3 — CID 83194547

IUPAC(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
SMILESC[C@@H](NCc1nc(-c2cccc(Cl)c2)no1)C(=O)O
InChIInChI=1S/C12H12ClN3O3/c1-7(12(17)18)14-6-10-15-11(16-19-10)8-3-2-4-9(13)5-8/h2-5,7,14H,6H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyKZZBLUTZPYYPNH-SSDOTTSWSA-N
MW281.70 g/mol
LogP1.95
Rot. Bonds5

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

(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid (PubChem CID 83194547) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is (2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
PubChem CID83194547
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
SMILESC[C@@H](NCc1nc(-c2cccc(Cl)c2)no1)C(=O)O
InChIInChI=1S/C12H12ClN3O3/c1-7(12(17)18)14-6-10-15-11(16-19-10)8-3-2-4-9(13)5-8/h2-5,7,14H,6H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyKZZBLUTZPYYPNH-SSDOTTSWSA-N
XLogP1.95
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylpropanoic acid
CID 65263615
4-amino-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pentanamide
CID 120562932
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
(2R)-2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 119326200
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 54924452
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(methylamino)propanamide
CID 119787997
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)butanamide
CID 110313940
3-(3-chlorophenyl)-5-[(dimethylsulfamoylamino)methyl]-1,2,4-oxadiazole
CID 110293621
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide
CID 56687229
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylsulfonylpropanamide
CID 110632229
trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131397
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 100757399

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid?
The IUPAC name of (2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid (CID 83194547) is (2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid is C[C@@H](NCc1nc(-c2cccc(Cl)c2)no1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid?
The InChIKey is KZZBLUTZPYYPNH-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-7(12(17)18)14-6-10-15-11(16-19-10)8-3-2-4-9(13)5-8/h2-5,7,14H,6H2,1H3,(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid?
(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid has a molecular weight of 281.70 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 83194547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).