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

C13H21N3O3 — CID 112631754

IUPACethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2(CN)CCC(C)CC2)n1
InChIInChI=1S/C13H21N3O3/c1-3-18-11(17)10-15-12(19-16-10)13(8-14)6-4-9(2)5-7-13/h9H,3-8,14H2,1-2H3
InChIKeyYWYAETYXEVCPEH-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.65
Rot. Bonds4

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

ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631754) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631754
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2(CN)CCC(C)CC2)n1
InChIInChI=1S/C13H21N3O3/c1-3-18-11(17)10-15-12(19-16-10)13(8-14)6-4-9(2)5-7-13/h9H,3-8,14H2,1-2H3
InChIKeyYWYAETYXEVCPEH-UHFFFAOYSA-N
XLogP1.65
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[1-(aminomethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631594
ethyl 5-[4-(aminomethyl)oxan-4-yl]-1,2,4-oxadiazole-3-carboxylate
CID 112631526
ethyl 5-(1,2-dimethylcyclopropyl)-1,2,4-oxadiazole-3-carboxylate
CID 165485295
[1-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine
CID 115442828
[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine
CID 113310598
[1-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine
CID 115442802
[4-methyl-1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 115442761
ethyl 5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazole-3-carboxylate
CID 107183018
[1-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine
CID 116702739
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
ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 95380682

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate (CID 112631754) is ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C2(CN)CCC(C)CC2)n1.
What is the InChIKey of ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is YWYAETYXEVCPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-18-11(17)10-15-12(19-16-10)13(8-14)6-4-9(2)5-7-13/h9H,3-8,14H2,1-2H3.
What are the key properties of ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(aminomethyl)-4-methylcyclohexyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).