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

C7H11N3O3 — CID 43466755

IUPAC3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCc1noc(CNCCC(=O)O)n1
InChIInChI=1S/C7H11N3O3/c1-5-9-6(13-10-5)4-8-3-2-7(11)12/h8H,2-4H2,1H3,(H,11,12)
InChIKeyUWAUENHYDJJSRU-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.06
Rot. Bonds5

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

3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (PubChem CID 43466755) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
PubChem CID43466755
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCc1noc(CNCCC(=O)O)n1
InChIInChI=1S/C7H11N3O3/c1-5-9-6(13-10-5)4-8-3-2-7(11)12/h8H,2-4H2,1H3,(H,11,12)
InChIKeyUWAUENHYDJJSRU-UHFFFAOYSA-N
XLogP-0.06
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.06
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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Related Compounds

N-[(3-Methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 29893179
1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylmethanamine
CID 25220847
3-Methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 23208109
[(3-Isopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine trifluoroacetate
CID 53398840
Butyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
CID 60720687
3,3,3-Trifluoro-2-methyl-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79788688
2-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788939
2-[(5-Ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790540
3,3,3-Trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79790775
3,3,3-Trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
CID 79790949
3,3,3-Trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
CID 79791168
2-[(3-Tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791183

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (CID 43466755) is 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is Cc1noc(CNCCC(=O)O)n1.
What is the InChIKey of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The InChIKey is UWAUENHYDJJSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-5-9-6(13-10-5)4-8-3-2-7(11)12/h8H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).