2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane

C57H126N4 — CID 167624929

IUPAC2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CC2CCC1C2.CC(C)N1CC2CCC1CC2
InChIInChI=1S/C11H21N.3C10H19N.8C2H6/c1-11(2,3)12-7-9-4-5-10(6-9)8-12;1-10(2,3)11-6-8-4-9(5-8)7-11;1-10(2,3)11-7-8-4-5-9(11)6-8;1-8(2)11-7-9-3-5-10(11)6-4-9;8*1-2/h9-10H,4-8H2,1-3H3;2*8-9H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;8*1-2H3
InChIKeyMYVIUNHZOSPKLZ-UHFFFAOYSA-N
MW867.66 g/mol
LogP17.39
Rot. Bonds1

About 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane

2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane (PubChem CID 167624929) has the molecular formula C57H126N4 and a molecular weight of 867.66 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane
PubChem CID167624929
Molecular FormulaC57H126N4
Molecular Weight867.66 g/mol
Exact Mass867.00
IUPAC Name2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CC2CCC1C2.CC(C)N1CC2CCC1CC2
InChIInChI=1S/C11H21N.3C10H19N.8C2H6/c1-11(2,3)12-7-9-4-5-10(6-9)8-12;1-10(2,3)11-6-8-4-9(5-8)7-11;1-10(2,3)11-7-8-4-5-9(11)6-8;1-8(2)11-7-9-3-5-10(11)6-4-9;8*1-2/h9-10H,4-8H2,1-3H3;2*8-9H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;8*1-2H3
InChIKeyMYVIUNHZOSPKLZ-UHFFFAOYSA-N
XLogP17.39
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.66
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

2-Tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;6-tert-butyl-6-azabicyclo[3.1.1]heptane;2-tert-butyl-2-azabicyclo[2.2.2]octane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane
CID 159501346
2-Tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;6-tert-butyl-6-azabicyclo[3.1.1]heptane;2-tert-butyl-2-azabicyclo[2.2.2]octane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane
CID 159531655
2-Methyl-2-azabicyclo[2.2.1]heptane;3-methyl-3-azabicyclo[3.1.1]heptane;6-methyl-6-azabicyclo[3.1.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;3-methyl-3-azabicyclo[3.2.1]octane;8-methyl-8-azabicyclo[3.2.1]octane
CID 160641459
8-Tert-butyl-8-azabicyclo[3.2.1]octane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2-azabicyclo[2.2.2]octane;3-propan-2-yl-3-azabicyclo[3.2.1]octane
CID 161213305
2-Tert-butyl-2-azabicyclo[2.2.1]heptane;8-tert-butyl-8-azabicyclo[3.2.1]octane;2-propan-2-yl-2-azabicyclo[2.2.2]octane;3-propan-2-yl-3-azabicyclo[3.2.1]octane
CID 161518985
2-Methyl-1-propan-2-ylpiperidine;3-methyl-1-propan-2-ylpiperidine;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine
CID 164985879
Bis(2-tert-butyl-2-azabicyclo[2.2.1]heptane);3-tert-butyl-3-azabicyclo[3.1.1]heptane;bis(2-tert-butyl-2-azabicyclo[2.2.2]octane);3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;ethane
CID 167619112
Bis(2-tert-butyl-2-azabicyclo[2.2.1]heptane);3-tert-butyl-3-azabicyclo[3.1.1]heptane;2-tert-butyl-2-azabicyclo[2.2.2]octane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane
CID 167664587

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane?
The IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane (CID 167624929) is 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CC2CCC1C2.CC(C)N1CC2CCC1CC2.
What is the InChIKey of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane?
The InChIKey is MYVIUNHZOSPKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N.3C10H19N.8C2H6/c1-11(2,3)12-7-9-4-5-10(6-9)8-12;1-10(2,3)11-6-8-4-9(5-8)7-11;1-10(2,3)11-7-8-4-5-9(11)6-8;1-8(2)11-7-9-3-5-10(11)6-4-9;8*1-2/h9-10H,4-8H2,1-3H3;2*8-9H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;8*1-2H3.
What are the key properties of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane?
2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane has a molecular weight of 867.66 g/mol, XLogP of 17.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 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[3.1.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 167624929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).