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

C12H12ClN3O3 — CID 43466953

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
SMILESCC(NCc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O
InChIInChI=1S/C12H12ClN3O3/c1-7(12(17)18)14-6-10-15-16-11(19-10)8-2-4-9(13)5-3-8/h2-5,7,14H,6H2,1H3,(H,17,18)
InChIKeyQRGKOAOMNWVIDB-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.95
Rot. Bonds5

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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid (PubChem CID 43466953) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
PubChem CID43466953
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
SMILESCC(NCc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O
InChIInChI=1S/C12H12ClN3O3/c1-7(12(17)18)14-6-10-15-16-11(19-10)8-2-4-9(13)5-3-8/h2-5,7,14H,6H2,1H3,(H,17,18)
InChIKeyQRGKOAOMNWVIDB-UHFFFAOYSA-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

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

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Related Compounds

(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]propanoic acid
CID 178127977
(1R)-1-(4-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 9334600
3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid
CID 43468492
(2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid
CID 83193093
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
CID 62637417
(1S)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 9253608
2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43467199
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine
CID 110652439
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate
CID 75510883
4-bromo-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319786
N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138872

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid (CID 43466953) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid is CC(NCc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid?
The InChIKey is QRGKOAOMNWVIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-7(12(17)18)14-6-10-15-16-11(19-10)8-2-4-9(13)5-3-8/h2-5,7,14H,6H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-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 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 43466953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).