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

C17H22N3O3+ — CID 7273564

IUPACethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C17H21N3O3/c1-2-22-17(21)14-8-10-20(11-9-14)12-15-18-19-16(23-15)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/p+1
InChIKeyYAZGQYRVGCAGKS-UHFFFAOYSA-O
MW316.38 g/mol
LogP1.09
Rot. Bonds5

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

ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7273564) has the molecular formula C17H22N3O3+ and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID7273564
Molecular FormulaC17H22N3O3+
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Nameethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C17H21N3O3/c1-2-22-17(21)14-8-10-20(11-9-14)12-15-18-19-16(23-15)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/p+1
InChIKeyYAZGQYRVGCAGKS-UHFFFAOYSA-O
XLogP1.09
TPSA69.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463592
ethyl 1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]piperidine-4-carboxylate
CID 53012010
ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7126445
2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8721170
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8582628
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
ethyl 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]thiomorpholine-3-carboxylate
CID 46405880

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate (CID 7273564) is ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is YAZGQYRVGCAGKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3/c1-2-22-17(21)14-8-10-20(11-9-14)12-15-18-19-16(23-15)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/p+1.
What are the key properties of ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7273564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).