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

C12H21N3O3 — CID 55007298

IUPAC3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1nc(C(C)(C)C)no1)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-8(10(16)17)6-15(5)7-9-13-11(14-18-9)12(2,3)4/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeyBUWZEFRYWTZFAM-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.52
Rot. Bonds5

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

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 55007298) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID55007298
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1nc(C(C)(C)C)no1)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-8(10(16)17)6-15(5)7-9-13-11(14-18-9)12(2,3)4/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeyBUWZEFRYWTZFAM-UHFFFAOYSA-N
XLogP1.52
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid (CID 55007298) is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1nc(C(C)(C)C)no1)C(=O)O.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is BUWZEFRYWTZFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(10(16)17)6-15(5)7-9-13-11(14-18-9)12(2,3)4/h8H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid?
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).