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

C14H16ClN3O3 — CID 62821774

IUPAC2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1nnc(-c2ccccc2Cl)o1)C(C)(C)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-14(2,13(19)20)18(3)8-11-16-17-12(21-11)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyZZKPIEDCQVYQBA-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.68
Rot. Bonds5

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

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid (PubChem CID 62821774) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid
PubChem CID62821774
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1nnc(-c2ccccc2Cl)o1)C(C)(C)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-14(2,13(19)20)18(3)8-11-16-17-12(21-11)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyZZKPIEDCQVYQBA-UHFFFAOYSA-N
XLogP2.68
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
CID 81228990
methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]acetate
CID 60670430
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate
CID 78760319
3-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,1-dimethylurea
CID 110321568
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,2-diphenyl-N-propylacetamide
CID 55361278
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 55123359
4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 55156555
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetamide
CID 78825504
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline
CID 45106047
(1S)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1-phenylethanol
CID 97014842
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 55410713
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319667

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid (CID 62821774) is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid is CN(Cc1nnc(-c2ccccc2Cl)o1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZZKPIEDCQVYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-14(2,13(19)20)18(3)8-11-16-17-12(21-11)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid?
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62821774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).