3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole

C22H30N2O — CID 22896804

IUPAC3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
SMILESCc1ccc(C2CC3CCC(C2c2cc(C(C)(C)C)no2)N3C)cc1
InChIInChI=1S/C22H30N2O/c1-14-6-8-15(9-7-14)17-12-16-10-11-18(24(16)5)21(17)19-13-20(23-25-19)22(2,3)4/h6-9,13,16-18,21H,10-12H2,1-5H3
InChIKeyOEUNHOYSAHYKJP-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.01
Rot. Bonds2

About 3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole

3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole (PubChem CID 22896804) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
PubChem CID22896804
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
SMILESCc1ccc(C2CC3CCC(C2c2cc(C(C)(C)C)no2)N3C)cc1
InChIInChI=1S/C22H30N2O/c1-14-6-8-15(9-7-14)17-12-16-10-11-18(24(16)5)21(17)19-13-20(23-25-19)22(2,3)4/h6-9,13,16-18,21H,10-12H2,1-5H3
InChIKeyOEUNHOYSAHYKJP-UHFFFAOYSA-N
XLogP5.01
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The IUPAC name of 3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole (CID 22896804) is 3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The canonical SMILES for 3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole is Cc1ccc(C2CC3CCC(C2c2cc(C(C)(C)C)no2)N3C)cc1.
What is the InChIKey of 3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The InChIKey is OEUNHOYSAHYKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-14-6-8-15(9-7-14)17-12-16-10-11-18(24(16)5)21(17)19-13-20(23-25-19)22(2,3)4/h6-9,13,16-18,21H,10-12H2,1-5H3.
What are the key properties of 3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole has a molecular weight of 338.50 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole is sourced from PubChem (CID 22896804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).