tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C22H31N3O3 — CID 24803442

IUPACtert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(C(C)(C)C)cc3)no2)CC1
InChIInChI=1S/C22H31N3O3/c1-21(2,3)17-9-7-15(8-10-17)18-23-19(28-24-18)16-11-13-25(14-12-16)20(26)27-22(4,5)6/h7-10,16H,11-14H2,1-6H3
InChIKeyPFOFMTYBDZDCQB-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.15
Rot. Bonds2

About tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 24803442) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID24803442
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(C(C)(C)C)cc3)no2)CC1
InChIInChI=1S/C22H31N3O3/c1-21(2,3)17-9-7-15(8-10-17)18-23-19(28-24-18)16-11-13-25(14-12-16)20(26)27-22(4,5)6/h7-10,16H,11-14H2,1-6H3
InChIKeyPFOFMTYBDZDCQB-UHFFFAOYSA-N
XLogP5.15
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 67253358
tert-butyl 4-[3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134478013
tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154660982
tert-butyl 4-[3-(1-methylimidazo[1,5-a]pyridin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142337967
tert-butyl 4-[3-(2-oxo-1-propan-2-yl-3H-indol-6-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134478427
tert-butyl 4-[3-[2-(oxolan-3-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 137439530
tert-butyl 4-[3-[2-(1-acetylazetidin-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477535
3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99964220
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
tert-butyl 4-[3-[2-(1-ethylazetidin-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 137439497
tert-butyl (3R)-3-[3-(6-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154661075
tert-butyl 4-[3-[1-[(1E)-3-fluorobuta-1,3-dienyl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 24803442) is tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(C(C)(C)C)cc3)no2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is PFOFMTYBDZDCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-21(2,3)17-9-7-15(8-10-17)18-23-19(28-24-18)16-11-13-25(14-12-16)20(26)27-22(4,5)6/h7-10,16H,11-14H2,1-6H3.
What are the key properties of tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24803442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).