ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate

C11H17N3O4 — CID 112631526

IUPACethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2(CN)CCOCC2)n1
InChIInChI=1S/C11H17N3O4/c1-2-17-9(15)8-13-10(18-14-8)11(7-12)3-5-16-6-4-11/h2-7,12H2,1H3
InChIKeyBVWDLRWOICBTAV-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.25
Rot. Bonds4

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

ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631526) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631526
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Nameethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2(CN)CCOCC2)n1
InChIInChI=1S/C11H17N3O4/c1-2-17-9(15)8-13-10(18-14-8)11(7-12)3-5-16-6-4-11/h2-7,12H2,1H3
InChIKeyBVWDLRWOICBTAV-UHFFFAOYSA-N
XLogP0.25
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[1-(aminomethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631594
ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631754
ethyl 5-(1,2-dimethylcyclopropyl)-1,2,4-oxadiazole-3-carboxylate
CID 165485295
5-[1-(aminomethyl)cycloheptyl]-1,2,4-oxadiazole-3-carboxamide
CID 102790397
ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631523
[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 116701465
[4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 82732096
2-[5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120955587
ethyl 5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole-3-carboxylate
CID 107002989
ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate
CID 107183018
[4-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 116704065
[4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440192

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate (CID 112631526) is ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C2(CN)CCOCC2)n1.
What is the InChIKey of ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is BVWDLRWOICBTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-2-17-9(15)8-13-10(18-14-8)11(7-12)3-5-16-6-4-11/h2-7,12H2,1H3.
What are the key properties of ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).