3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid

C14H17N3O3 — CID 116799750

IUPAC3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
SMILESCN(C)c1noc(CC(C)(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H17N3O3/c1-14(12(18)19,10-7-5-4-6-8-10)9-11-15-13(16-20-11)17(2)3/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyWVTFWYCMVTXQGB-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.72
Rot. Bonds5

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

3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid (PubChem CID 116799750) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
PubChem CID116799750
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
SMILESCN(C)c1noc(CC(C)(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H17N3O3/c1-14(12(18)19,10-7-5-4-6-8-10)9-11-15-13(16-20-11)17(2)3/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyWVTFWYCMVTXQGB-UHFFFAOYSA-N
XLogP1.72
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
CID 65131137
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid
CID 63717960
2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
CID 116799727
3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 43471005
2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]acetic acid
CID 116799732
2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 116799871
3-[2,2-dimethylpropyl(methyl)amino]-2-methyl-2-phenylpropanoic acid
CID 55055318
3-bromo-2-methyl-2-phenylpropanoic acid
CID 131843257
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 100767874
5-[(tert-butylamino)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 115741669
5-[(2,6-dichlorophenyl)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 139617834

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid (CID 116799750) is 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid is CN(C)c1noc(CC(C)(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid?
The InChIKey is WVTFWYCMVTXQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(12(18)19,10-7-5-4-6-8-10)9-11-15-13(16-20-11)17(2)3/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid?
3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 116799750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).