6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid

C15H27N3O3 — CID 65287300

IUPAC6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCc1noc(C(C)(C)C)n1)CCC(=O)O
InChIInChI=1S/C15H27N3O3/c1-14(2,3)13-17-11(18-21-13)10-16-9-8-15(4,5)7-6-12(19)20/h16H,6-10H2,1-5H3,(H,19,20)
InChIKeyZDHUHWQKMPOHPL-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.74
Rot. Bonds8

About 6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid

6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid (PubChem CID 65287300) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid
PubChem CID65287300
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCc1noc(C(C)(C)C)n1)CCC(=O)O
InChIInChI=1S/C15H27N3O3/c1-14(2,3)13-17-11(18-21-13)10-16-9-8-15(4,5)7-6-12(19)20/h16H,6-10H2,1-5H3,(H,19,20)
InChIKeyZDHUHWQKMPOHPL-UHFFFAOYSA-N
XLogP2.74
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.74
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 6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid (CID 65287300) is 6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid is CC(C)(CCNCc1noc(C(C)(C)C)n1)CCC(=O)O.
What is the InChIKey of 6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid?
The InChIKey is ZDHUHWQKMPOHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-14(2,3)13-17-11(18-21-13)10-16-9-8-15(4,5)7-6-12(19)20/h16H,6-10H2,1-5H3,(H,19,20).
What are the key properties of 6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid?
6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid has a molecular weight of 297.40 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).