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

C10H17N3O3 — CID 43466334

IUPAC3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCC(C)(C)c1noc(CNCCC(=O)O)n1
InChIInChI=1S/C10H17N3O3/c1-10(2,3)9-12-7(16-13-9)6-11-5-4-8(14)15/h11H,4-6H2,1-3H3,(H,14,15)
InChIKeyCNXDSCKJXCLNND-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.93
Rot. Bonds5

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

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (PubChem CID 43466334) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
PubChem CID43466334
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCC(C)(C)c1noc(CNCCC(=O)O)n1
InChIInChI=1S/C10H17N3O3/c1-10(2,3)9-12-7(16-13-9)6-11-5-4-8(14)15/h11H,4-6H2,1-3H3,(H,14,15)
InChIKeyCNXDSCKJXCLNND-UHFFFAOYSA-N
XLogP0.93
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (CID 43466334) is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is CC(C)(C)c1noc(CNCCC(=O)O)n1.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The InChIKey is CNXDSCKJXCLNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-10(2,3)9-12-7(16-13-9)6-11-5-4-8(14)15/h11H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 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)methylamino]propanoic acid is sourced from PubChem (CID 43466334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).