tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole

C20H29N3O4 — CID 174494902

IUPACtert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESCC(C)(C)OC=O.COc1ccc(Cc2noc(C3CCNCC3)n2)cc1
InChIInChI=1S/C15H19N3O2.C5H10O2/c1-19-13-4-2-11(3-5-13)10-14-17-15(20-18-14)12-6-8-16-9-7-12;1-5(2,3)7-4-6/h2-5,12,16H,6-10H2,1H3;4H,1-3H3
InChIKeyMYTRUXARKZZXPU-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole

tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 174494902) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Nametert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole
PubChem CID174494902
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESCC(C)(C)OC=O.COc1ccc(Cc2noc(C3CCNCC3)n2)cc1
InChIInChI=1S/C15H19N3O2.C5H10O2/c1-19-13-4-2-11(3-5-13)10-14-17-15(20-18-14)12-6-8-16-9-7-12;1-5(2,3)7-4-6/h2-5,12,16H,6-10H2,1H3;4H,1-3H3
InChIKeyMYTRUXARKZZXPU-UHFFFAOYSA-N
XLogP3.09
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120838644
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349298
[4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174494901
5-pyrrolidin-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 115080894
3-(2-phenoxyethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 29045231
1-[4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 142004042
3-[(3-methoxyphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780842
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol
CID 106950128
3-(1H-benzimidazol-2-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 63637202
3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole
CID 128994621
3-but-3-ynyl-5-piperidin-4-yl-1,2,4-oxadiazole
CID 130015814
5-(azetidin-3-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 79316233

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The IUPAC name of tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole (CID 174494902) is tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole is CC(C)(C)OC=O.COc1ccc(Cc2noc(C3CCNCC3)n2)cc1.
What is the InChIKey of tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The InChIKey is MYTRUXARKZZXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2.C5H10O2/c1-19-13-4-2-11(3-5-13)10-14-17-15(20-18-14)12-6-8-16-9-7-12;1-5(2,3)7-4-6/h2-5,12,16H,6-10H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole?
tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 375.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 174494902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).