ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate

C13H15N3O5 — CID 115970588

IUPACethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(N)Cc2ccc(O)c(O)c2)n1
InChIInChI=1S/C13H15N3O5/c1-2-20-13(19)11-15-12(21-16-11)8(14)5-7-3-4-9(17)10(18)6-7/h3-4,6,8,17-18H,2,5,14H2,1H3
InChIKeyPEYGFHKXLIPTDP-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.90
Rot. Bonds5

About ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 115970588) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID115970588
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Nameethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(N)Cc2ccc(O)c(O)c2)n1
InChIInChI=1S/C13H15N3O5/c1-2-20-13(19)11-15-12(21-16-11)8(14)5-7-3-4-9(17)10(18)6-7/h3-4,6,8,17-18H,2,5,14H2,1H3
InChIKeyPEYGFHKXLIPTDP-UHFFFAOYSA-N
XLogP0.90
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazole-3-carboxylate
CID 104915929
ethyl 5-[(1R)-1-amino-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104899651
ethyl 5-(1-aminobut-3-enyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631677
ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate
CID 104898772
ethyl 5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104909596
ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104909597
ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631682
ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631699
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 18318428
ethyl 5-(3-amino-1-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 107837243
ethyl 5-(4-methoxybutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 165485135

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate (CID 115970588) is ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C(N)Cc2ccc(O)c(O)c2)n1.
What is the InChIKey of ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is PEYGFHKXLIPTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-2-20-13(19)11-15-12(21-16-11)8(14)5-7-3-4-9(17)10(18)6-7/h3-4,6,8,17-18H,2,5,14H2,1H3.
What are the key properties of ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 293.28 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 115970588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).