2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid

C16H20N2O3 — CID 43471044

IUPAC2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nc(Cc2ccccc2)no1)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-11(2)16(3,15(19)20)10-14-17-13(18-21-14)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyDCHMKIJIKKCXIL-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.95
Rot. Bonds6

About 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid

2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 43471044) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid
PubChem CID43471044
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nc(Cc2ccccc2)no1)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-11(2)16(3,15(19)20)10-14-17-13(18-21-14)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyDCHMKIJIKKCXIL-UHFFFAOYSA-N
XLogP2.95
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-2-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 62797543
2,3-dimethyl-2-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 65138451
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methylpropanamide
CID 61464371
2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
CID 116799727
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912606
1-(5-benzyl-1,2,4-oxadiazol-3-yl)propan-2-ol
CID 115078804
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentan-3-amine
CID 103746603
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutan-2-amine
CID 43663072
2-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid
CID 64982392
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methylacetamide
CID 43663077
1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346618
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115359974

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid (CID 43471044) is 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid is CC(C)C(C)(Cc1nc(Cc2ccccc2)no1)C(=O)O.
What is the InChIKey of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is DCHMKIJIKKCXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)16(3,15(19)20)10-14-17-13(18-21-14)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 43471044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).