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

C12H21N3O3 — CID 54899462

IUPAC3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1noc(C(C)(C)C)n1
InChIInChI=1S/C12H21N3O3/c1-5-15(7-6-10(16)17)8-9-13-11(18-14-9)12(2,3)4/h5-8H2,1-4H3,(H,16,17)
InChIKeyMUDXVAOSROIHCG-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.66
Rot. Bonds6

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

3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid (PubChem CID 54899462) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid
PubChem CID54899462
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1noc(C(C)(C)C)n1
InChIInChI=1S/C12H21N3O3/c1-5-15(7-6-10(16)17)8-9-13-11(18-14-9)12(2,3)4/h5-8H2,1-4H3,(H,16,17)
InChIKeyMUDXVAOSROIHCG-UHFFFAOYSA-N
XLogP1.66
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid (CID 54899462) is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1noc(C(C)(C)C)n1.
What is the InChIKey of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid?
The InChIKey is MUDXVAOSROIHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-5-15(7-6-10(16)17)8-9-13-11(18-14-9)12(2,3)4/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid?
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]propanoic acid is sourced from PubChem (CID 54899462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).