2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole

C129H230N14S2 — CID 159631825

About 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole

2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole (PubChem CID 159631825) has the molecular formula C129H230N14S2 and a molecular weight of 2041.49 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
• PubChem CID: 159631825
• Molecular Formula: C129H230N14S2
• Molecular Weight: 2041.49 g/mol
• Exact Mass: 2039.79
• IUPAC Name: 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
• SMILES: CC(C)(C)C1=CCC=N1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CC2CCC1C2.CC(C)(C)N1CCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccc2c(c1)CCN2.CC(C)C1=NCC=C1.CC(C)C1CCCC1.CC(C)N1CC2CC2C1.CC(C)N1CCCC1.CC(C)c1cccc2ncccc12.CC(C)c1cncs1.CC(C)c1cscn1
• InChI: InChI=1S/C12H17N.C12H13N.C11H21N.C10H19N.C10H20.C9H19N.C8H18N2.C8H15N.C8H13N.C8H16.2C7H15N.C7H11N.2C6H9NS/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;1-11(2,3)12-7-9-4-5-10(6-9)8-12;1-10(2,3)11-7-8-4-5-9(11)6-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)10-6-4-9-5-7-10;1-6(2)9-4-7-3-8(7)5-9;1-8(2,3)7-5-4-6-9-7;1-7(2)8-5-3-4-6-8;1-7(2,3)8-5-4-6-8;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6/h4-5,8,13H,6-7H2,1-3H3;3-9H,1-2H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;9H,4-8H2,1-3H3;4-8H2,1-3H3;9H,4-7H2,1-3H3;6-8H,3-5H2,1-2H3;5-6H,4H2,1-3H3;7-8H,3-6H2,1-2H3;4-6H2,1-3H3;7H,3-6H2,1-2H3;3-4,6H,5H2,1-2H3;2*3-5H,1-2H3
• InChIKey: MPFMEPXHGWVZHR-UHFFFAOYSA-N
• XLogP: 33.41
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.49
LogP ≤ 5	33.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?

The IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole (CID 159631825) is 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole.

What is the SMILES notation for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?

The canonical SMILES for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole is CC(C)(C)C1=CCC=N1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CC2CCC1C2.CC(C)(C)N1CCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccc2c(c1)CCN2.CC(C)C1=NCC=C1.CC(C)C1CCCC1.CC(C)N1CC2CC2C1.CC(C)N1CCCC1.CC(C)c1cccc2ncccc12.CC(C)c1cncs1.CC(C)c1cscn1.

What is the InChIKey of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?

The InChIKey is MPFMEPXHGWVZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C12H13N.C11H21N.C10H19N.C10H20.C9H19N.C8H18N2.C8H15N.C8H13N.C8H16.2C7H15N.C7H11N.2C6H9NS/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;1-11(2,3)12-7-9-4-5-10(6-9)8-12;1-10(2,3)11-7-8-4-5-9(11)6-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)10-6-4-9-5-7-10;1-6(2)9-4-7-3-8(7)5-9;1-8(2,3)7-5-4-6-9-7;1-7(2)8-5-3-4-6-8;1-7(2,3)8-5-4-6-8;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6/h4-5,8,13H,6-7H2,1-3H3;3-9H,1-2H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;9H,4-8H2,1-3H3;4-8H2,1-3H3;9H,4-7H2,1-3H3;6-8H,3-5H2,1-2H3;5-6H,4H2,1-3H3;7-8H,3-6H2,1-2H3;4-6H2,1-3H3;7H,3-6H2,1-2H3;3-4,6H,5H2,1-2H3;2*3-5H,1-2H3.

What are the key properties of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?

2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole has a molecular weight of 2041.49 g/mol, XLogP of 33.41, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;1-tert-butylazetidine;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-indole;1-tert-butylpiperazine;1-tert-butylpiperidine;5-tert-butyl-3H-pyrrole;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;propan-2-ylcyclopentane;5-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 159631825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).