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

C17H20BrN3O3 — CID 22432396

IUPACethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1
InChIInChI=1S/C17H20BrN3O3/c1-2-23-17(22)12-6-8-21(9-7-12)11-15-19-20-16(24-15)13-4-3-5-14(18)10-13/h3-5,10,12H,2,6-9,11H2,1H3
InChIKeyWEEQGDUWNXZQNW-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.27
Rot. Bonds5

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

ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 22432396) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate
PubChem CID22432396
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Nameethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1
InChIInChI=1S/C17H20BrN3O3/c1-2-23-17(22)12-6-8-21(9-7-12)11-15-19-20-16(24-15)13-4-3-5-14(18)10-13/h3-5,10,12H,2,6-9,11H2,1H3
InChIKeyWEEQGDUWNXZQNW-UHFFFAOYSA-N
XLogP3.27
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate (CID 22432396) is ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1.
What is the InChIKey of ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is WEEQGDUWNXZQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-2-23-17(22)12-6-8-21(9-7-12)11-15-19-20-16(24-15)13-4-3-5-14(18)10-13/h3-5,10,12H,2,6-9,11H2,1H3.
What are the key properties of ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 22432396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).