3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid

C12H21N3O3 — CID 119911266

IUPAC3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid
SMILESCCCCc1noc(C(C)N(C)CCC(=O)O)n1
InChIInChI=1S/C12H21N3O3/c1-4-5-6-10-13-12(18-14-10)9(2)15(3)8-7-11(16)17/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyIUQHGGZBERVURG-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.88
Rot. Bonds8

About 3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid

3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid (PubChem CID 119911266) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid
PubChem CID119911266
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid
SMILESCCCCc1noc(C(C)N(C)CCC(=O)O)n1
InChIInChI=1S/C12H21N3O3/c1-4-5-6-10-13-12(18-14-10)9(2)15(3)8-7-11(16)17/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyIUQHGGZBERVURG-UHFFFAOYSA-N
XLogP1.88
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid (CID 119911266) is 3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid is CCCCc1noc(C(C)N(C)CCC(=O)O)n1.
What is the InChIKey of 3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid?
The InChIKey is IUQHGGZBERVURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-5-6-10-13-12(18-14-10)9(2)15(3)8-7-11(16)17/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid?
3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid is sourced from PubChem (CID 119911266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).