methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate

C13H19N7O4 — CID 2242929

IUPACmethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1CN1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C13H19N7O4/c1-7-4-19(5-8(2)23-7)6-9-10(13(21)22-3)15-18-20(9)12-11(14)16-24-17-12/h7-8H,4-6H2,1-3H3,(H2,14,16)/t7-,8-/m1/s1
InChIKeyVMMXMULTYGVGCY-HTQZYQBOSA-N
MW337.34 g/mol
LogP-0.37
Rot. Bonds4

About methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate (PubChem CID 2242929) has the molecular formula C13H19N7O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate
PubChem CID2242929
Molecular FormulaC13H19N7O4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1CN1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C13H19N7O4/c1-7-4-19(5-8(2)23-7)6-9-10(13(21)22-3)15-18-20(9)12-11(14)16-24-17-12/h7-8H,4-6H2,1-3H3,(H2,14,16)/t7-,8-/m1/s1
InChIKeyVMMXMULTYGVGCY-HTQZYQBOSA-N
XLogP-0.37
TPSA134.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate
CID 685069
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate
CID 23740138
ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 2238137
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate
CID 17085459
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxylic acid
CID 1205231
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid
CID 22333249
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate
CID 672888
ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate
CID 2237615
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate
CID 10273380
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate
CID 1254066
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethanone
CID 538912
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-pyridin-4-yltriazole-4-carboxylate
CID 4778086

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate (CID 2242929) is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate is COC(=O)c1nnn(-c2nonc2N)c1CN1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate?
The InChIKey is VMMXMULTYGVGCY-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H19N7O4/c1-7-4-19(5-8(2)23-7)6-9-10(13(21)22-3)15-18-20(9)12-11(14)16-24-17-12/h7-8H,4-6H2,1-3H3,(H2,14,16)/t7-,8-/m1/s1.
What are the key properties of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate?
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate has a molecular weight of 337.34 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 2242929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).