ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate

C9H15N3O3 — CID 112631699

IUPACethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(CC)CN)n1
InChIInChI=1S/C9H15N3O3/c1-3-6(5-10)8-11-7(12-15-8)9(13)14-4-2/h6H,3-5,10H2,1-2H3
InChIKeyBNCZMWYSLBVUGN-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.70
Rot. Bonds5

About ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631699) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631699
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nameethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(CC)CN)n1
InChIInChI=1S/C9H15N3O3/c1-3-6(5-10)8-11-7(12-15-8)9(13)14-4-2/h6H,3-5,10H2,1-2H3
InChIKeyBNCZMWYSLBVUGN-UHFFFAOYSA-N
XLogP0.70
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631682
ethyl 5-(3-amino-1-hydroxypropyl)-1,2,4-oxadiazole-3-carboxylate
CID 107837243
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-[(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-(4-methoxybutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 165485135
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-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate
CID 115970588
ethyl 5-[1-(aminomethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631594
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate (CID 112631699) is ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C(CC)CN)n1.
What is the InChIKey of ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is BNCZMWYSLBVUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-3-6(5-10)8-11-7(12-15-8)9(13)14-4-2/h6H,3-5,10H2,1-2H3.
What are the key properties of ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-aminobutan-2-yl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).