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

C15H22N7O5+ — CID 2237615

IUPACethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](Cc2c(C(=O)OC)nnn2-c2nonc2N)C1
InChIInChI=1S/C15H21N7O5/c1-3-26-14(23)9-5-4-6-21(7-9)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/t9-/m1/s1
InChIKeyNWSHMGANOHGNMM-SECBINFHSA-O
MW380.39 g/mol
LogP-1.62
Rot. Bonds6

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

ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate (PubChem CID 2237615) has the molecular formula C15H22N7O5+ and a molecular weight of 380.39 g/mol. Its IUPAC name is ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate
PubChem CID2237615
Molecular FormulaC15H22N7O5+
Molecular Weight380.39 g/mol
Exact Mass380.17
IUPAC Nameethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](Cc2c(C(=O)OC)nnn2-c2nonc2N)C1
InChIInChI=1S/C15H21N7O5/c1-3-26-14(23)9-5-4-6-21(7-9)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/t9-/m1/s1
InChIKeyNWSHMGANOHGNMM-SECBINFHSA-O
XLogP-1.62
TPSA152.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate (CID 2237615) is ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](Cc2c(C(=O)OC)nnn2-c2nonc2N)C1.
What is the InChIKey of ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is NWSHMGANOHGNMM-SECBINFHSA-O. The full InChI is InChI=1S/C15H21N7O5/c1-3-26-14(23)9-5-4-6-21(7-9)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/t9-/m1/s1.
What are the key properties of ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-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 (3R)-1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methoxycarbonyltriazol-4-yl]methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 2237615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).