ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate

C13H19N7O3 — CID 5200395

IUPACethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cnnn2-c2nonc2N)CC1
InChIInChI=1S/C13H19N7O3/c1-2-22-13(21)9-3-5-19(6-4-9)8-10-7-15-18-20(10)12-11(14)16-23-17-12/h7,9H,2-6,8H2,1H3,(H2,14,16)
InChIKeyUKPCXEUXUSAGPK-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.01
Rot. Bonds5

About ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate (PubChem CID 5200395) has the molecular formula C13H19N7O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate
PubChem CID5200395
Molecular FormulaC13H19N7O3
Molecular Weight321.34 g/mol
Exact Mass321.15
IUPAC Nameethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cnnn2-c2nonc2N)CC1
InChIInChI=1S/C13H19N7O3/c1-2-22-13(21)9-3-5-19(6-4-9)8-10-7-15-18-20(10)12-11(14)16-23-17-12/h7,9H,2-6,8H2,1H3,(H2,14,16)
InChIKeyUKPCXEUXUSAGPK-UHFFFAOYSA-N
XLogP0.01
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate (CID 5200395) is ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cnnn2-c2nonc2N)CC1.
What is the InChIKey of ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate?
The InChIKey is UKPCXEUXUSAGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O3/c1-2-22-13(21)9-3-5-19(6-4-9)8-10-7-15-18-20(10)12-11(14)16-23-17-12/h7,9H,2-6,8H2,1H3,(H2,14,16).
What are the key properties of ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 5200395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).