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

C11H19N3O3 — CID 103241478

IUPACtert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate
SMILESCc1noc(CNCCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H19N3O3/c1-8-13-9(17-14-8)7-12-6-5-10(15)16-11(2,3)4/h12H,5-7H2,1-4H3
InChIKeyLRKUMTYBBLXZOT-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.20
Rot. Bonds5

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

tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate (PubChem CID 103241478) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate
PubChem CID103241478
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nametert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate
SMILESCc1noc(CNCCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H19N3O3/c1-8-13-9(17-14-8)7-12-6-5-10(15)16-11(2,3)4/h12H,5-7H2,1-4H3
InChIKeyLRKUMTYBBLXZOT-UHFFFAOYSA-N
XLogP1.20
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
The IUPAC name of tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate (CID 103241478) is tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate is Cc1noc(CNCCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
The InChIKey is LRKUMTYBBLXZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-8-13-9(17-14-8)7-12-6-5-10(15)16-11(2,3)4/h12H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate has a molecular weight of 241.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate is sourced from PubChem (CID 103241478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).