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

C9H15N3O3 — CID 61014727

IUPACethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1nc(C)no1
InChIInChI=1S/C9H15N3O3/c1-3-14-9(13)4-5-10-6-8-11-7(2)12-15-8/h10H,3-6H2,1-2H3
InChIKeyFBMPPTWEGYIWIY-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.42
Rot. Bonds6

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

ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate (PubChem CID 61014727) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate
PubChem CID61014727
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nameethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1nc(C)no1
InChIInChI=1S/C9H15N3O3/c1-3-14-9(13)4-5-10-6-8-11-7(2)12-15-8/h10H,3-6H2,1-2H3
InChIKeyFBMPPTWEGYIWIY-UHFFFAOYSA-N
XLogP0.42
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.42
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 ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate (CID 61014727) is ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate is CCOC(=O)CCNCc1nc(C)no1.
What is the InChIKey of ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
The InChIKey is FBMPPTWEGYIWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-3-14-9(13)4-5-10-6-8-11-7(2)12-15-8/h10H,3-6H2,1-2H3.
What are the key properties of ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate?
ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate has a molecular weight of 213.24 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoate is sourced from PubChem (CID 61014727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).