2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane

C161H247N11O4S — CID 161397512

About 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane

2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane (PubChem CID 161397512) has the molecular formula C161H247N11O4S and a molecular weight of 2432.89 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane.

Molecular Properties

• Compound Name: 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane
• PubChem CID: 161397512
• Molecular Formula: C161H247N11O4S
• Molecular Weight: 2432.89 g/mol
• Exact Mass: 2430.92
• IUPAC Name: 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane
• SMILES: CC(C)(C)C1CCCN1.CC(C)(C)C1CCCO1.CC(C)(C)C1Cc2ccccc2C1.CC(C)(C)C1OCc2ccccc2O1.CC(C)(C)N1CC2CCC1CC2.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)c1ccc2c3c1CCCN3CCC2.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1nccs1.CC(C)N1CCCC12CCCC2.CC(C)N1CCCC12CCOC2.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1cccc2[nH]ccc12.CC(C)c1ccccc1
• InChI: InChI=1S/C16H23N.C13H15N.C13H19N.C13H18.C12H16O2.C12H14.2C11H21N.C11H13N.C10H19NO.C9H12.C8H17N.C8H16O.C7H12N2.C7H11NS/c1-16(2,3)14-9-8-12-6-4-10-17-11-5-7-13(14)15(12)17;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-11(2,3)12-8-9-4-6-10(12)7-5-9;1-10(2)12-9-5-8-11(12)6-3-4-7-11;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-9(2)11-6-3-4-10(11)5-7-12-8-10;1-8(2)9-6-4-3-5-7-9;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6/h8-9H,4-7,10-11H2,1-3H3;4-9H,1-3H3;4-7H,8-10H2,1-3H3;4-7,12H,8-9H2,1-3H3;4-7,11H,8H2,1-3H3;3,5-9H,4H2,1-2H3;9-10H,4-8H2,1-3H3;10H,3-9H2,1-2H3;3-8,12H,1-2H3;9H,3-8H2,1-2H3;3-8H,1-2H3;7,9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3
• InChIKey: VTUJSBQKWYLKAX-UHFFFAOYSA-N
• XLogP: 41.21
• TPSA: 135.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2432.89
LogP ≤ 5	41.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane?

The IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane (CID 161397512) is 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane.

What is the SMILES notation for 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane?

The canonical SMILES for 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane is CC(C)(C)C1CCCN1.CC(C)(C)C1CCCO1.CC(C)(C)C1Cc2ccccc2C1.CC(C)(C)C1OCc2ccccc2O1.CC(C)(C)N1CC2CCC1CC2.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)c1ccc2c3c1CCCN3CCC2.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1nccs1.CC(C)N1CCCC12CCCC2.CC(C)N1CCCC12CCOC2.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1cccc2[nH]ccc12.CC(C)c1ccccc1.

What is the InChIKey of 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane?

The InChIKey is VTUJSBQKWYLKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N.C13H15N.C13H19N.C13H18.C12H16O2.C12H14.2C11H21N.C11H13N.C10H19NO.C9H12.C8H17N.C8H16O.C7H12N2.C7H11NS/c1-16(2,3)14-9-8-12-6-4-10-17-11-5-7-13(14)15(12)17;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-11(2,3)12-8-9-4-6-10(12)7-5-9;1-10(2)12-9-5-8-11(12)6-3-4-7-11;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-9(2)11-6-3-4-10(11)5-7-12-8-10;1-8(2)9-6-4-3-5-7-9;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6/h8-9H,4-7,10-11H2,1-3H3;4-9H,1-3H3;4-7H,8-10H2,1-3H3;4-7,12H,8-9H2,1-3H3;4-7,11H,8H2,1-3H3;3,5-9H,4H2,1-2H3;9-10H,4-8H2,1-3H3;10H,3-9H2,1-2H3;3-8,12H,1-2H3;9H,3-8H2,1-2H3;3-8H,1-2H3;7,9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3.

What are the key properties of 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane?

2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane has a molecular weight of 2432.89 g/mol, XLogP of 41.21, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2-azabicyclo[2.2.2]octane;6-tert-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butylisoquinoline;2-tert-butyloxolane;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;cumene;1-propan-2-yl-1-azaspiro[4.4]nonane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane is sourced from PubChem (CID 161397512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).