ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate

C15H22N7O5+ — CID 2238137

About ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 2238137) has the molecular formula C15H22N7O5+ and a molecular weight of 380.39 g/mol. Its IUPAC name is ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
• PubChem CID: 2238137
• Molecular Formula: C15H22N7O5+
• Molecular Weight: 380.39 g/mol
• Exact Mass: 380.17
• IUPAC Name: ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
• SMILES: CCOC(=O)C1CC[NH+](Cc2c(C(=O)OC)nnn2-c2nonc2N)CC1
• InChI: InChI=1S/C15H21N7O5/c1-3-26-14(23)9-4-6-21(7-5-9)8-10-11(15(24)25-2)17-20-22(10)13-12(16)18-27-19-13/h9H,3-8H2,1-2H3,(H2,16,18)/p+1
• InChIKey: ABXNJPFYSDWLCP-UHFFFAOYSA-O
• XLogP: -1.62
• TPSA: 152.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.39
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?

The IUPAC name of ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate (CID 2238137) is ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate.

What is the SMILES notation for ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?

The canonical SMILES for ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2c(C(=O)OC)nnn2-c2nonc2N)CC1.

What is the InChIKey of ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?

The InChIKey is ABXNJPFYSDWLCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N7O5/c1-3-26-14(23)9-4-6-21(7-5-9)8-10-11(15(24)25-2)17-20-22(10)13-12(16)18-27-19-13/h9H,3-8H2,1-2H3,(H2,16,18)/p+1.

What are the key properties of ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?

ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 380.39 g/mol, XLogP of -1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 2238137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).