ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate

C11H17N3O3 — CID 112631523

IUPACethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CC2(CN)CCC2)n1
InChIInChI=1S/C11H17N3O3/c1-2-16-10(15)9-13-8(17-14-9)6-11(7-12)4-3-5-11/h2-7,12H2,1H3
InChIKeyZBORUFGZCSXOEV-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.92
Rot. Bonds5

About ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631523) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631523
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CC2(CN)CCC2)n1
InChIInChI=1S/C11H17N3O3/c1-2-16-10(15)9-13-8(17-14-9)6-11(7-12)4-3-5-11/h2-7,12H2,1H3
InChIKeyZBORUFGZCSXOEV-UHFFFAOYSA-N
XLogP0.92
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1-(aminomethyl)cyclobutyl]methyl]-N-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 102790819
[1-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81161030
ethyl 5-[1-(aminomethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631594
ethyl 5-(cyclobutyloxymethyl)-1,2,4-oxadiazole-3-carboxylate
CID 165484898
ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631652
ethyl 5-(2-methoxyethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379498
[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]cyclobutyl]methanamine
CID 81161290
ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379501
ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate
CID 112631526
ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631734
ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate
CID 106526587
ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631754

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate (CID 112631523) is ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(CC2(CN)CCC2)n1.
What is the InChIKey of ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is ZBORUFGZCSXOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-16-10(15)9-13-8(17-14-9)6-11(7-12)4-3-5-11/h2-7,12H2,1H3.
What are the key properties of ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).