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

C10H17N3O3 — CID 112631734

IUPACethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CNCC(C)C)n1
InChIInChI=1S/C10H17N3O3/c1-4-15-10(14)9-12-8(16-13-9)6-11-5-7(2)3/h7,11H,4-6H2,1-3H3
InChIKeyJQEMCURBFAUTCY-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.99
Rot. Bonds6

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

ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631734) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631734
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nameethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(CNCC(C)C)n1
InChIInChI=1S/C10H17N3O3/c1-4-15-10(14)9-12-8(16-13-9)6-11-5-7(2)3/h7,11H,4-6H2,1-3H3
InChIKeyJQEMCURBFAUTCY-UHFFFAOYSA-N
XLogP0.99
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631652
N-ethyl-5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 102791394
ethyl 5-(2-methoxyethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379498
ethyl 5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379501
N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 64539019
ethyl 5-(cyclobutyloxymethyl)-1,2,4-oxadiazole-3-carboxylate
CID 165484898
N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 106814599
ethyl 5-(2-cyanoethyl)-1,2,4-oxadiazole-3-carboxylate
CID 106526587
N-[[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 116702156
N-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 116703299
ethyl 5-[[1-(aminomethyl)cyclobutyl]methyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631523
ethyl 5-[2-(cyclopropylamino)ethyl]-1,2,4-oxadiazole-3-carboxylate
CID 112631568

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate (CID 112631734) is ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(CNCC(C)C)n1.
What is the InChIKey of ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is JQEMCURBFAUTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-4-15-10(14)9-12-8(16-13-9)6-11-5-7(2)3/h7,11H,4-6H2,1-3H3.
What are the key properties of ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).