methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate

C14H17N3O3 — CID 106401183

IUPACmethyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CNCCc1ncon1)c1ccccc1
InChIInChI=1S/C14H17N3O3/c1-19-14(18)12(11-5-3-2-4-6-11)9-15-8-7-13-16-10-20-17-13/h2-6,10,12,15H,7-9H2,1H3
InChIKeyKZNSYVXDNAVNLK-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.16
Rot. Bonds7

About methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate

methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate (PubChem CID 106401183) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate
PubChem CID106401183
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CNCCc1ncon1)c1ccccc1
InChIInChI=1S/C14H17N3O3/c1-19-14(18)12(11-5-3-2-4-6-11)9-15-8-7-13-16-10-20-17-13/h2-6,10,12,15H,7-9H2,1H3
InChIKeyKZNSYVXDNAVNLK-UHFFFAOYSA-N
XLogP1.16
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.16
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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Related Compounds

3-amino-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-phenylpropanamide
CID 106397844
methyl 3-[2-(dimethylamino)ethylamino]-2-phenylpropanoate
CID 64565637
1-(4-methoxyphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol
CID 106400913
methyl 3-(4-methoxybutylamino)-2-phenylpropanoate
CID 64560952
2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propan-1-amine
CID 106395964
methyl 3-[3-(dimethylamino)propylamino]-2-phenylpropanoate
CID 64567480
(2R)-2-amino-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-phenylpropanamide
CID 106397820
methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate
CID 64567904
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
N-benzyl-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396500
methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 64561155
methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate
CID 106036554

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate?
The IUPAC name of methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate (CID 106401183) is methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate is COC(=O)C(CNCCc1ncon1)c1ccccc1.
What is the InChIKey of methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate?
The InChIKey is KZNSYVXDNAVNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-19-14(18)12(11-5-3-2-4-6-11)9-15-8-7-13-16-10-20-17-13/h2-6,10,12,15H,7-9H2,1H3.
What are the key properties of methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate?
methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate has a molecular weight of 275.31 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate is sourced from PubChem (CID 106401183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).