2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane

C99H209N7 — CID 161241847

IUPAC2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1CC2CC1CN2C(C)(C)C.CC(C)(C)C1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)CC1.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1
InChIInChI=1S/C15H29N.C14H27N.C14H29N.C13H27N.2C12H25N.C11H23N.4C2H6/c1-14(2,3)11-9-12-7-8-13(10-11)16(12)15(4,5)6;1-13(2,3)12-8-11-7-10(12)9-15(11)14(4,5)6;1-13(2,3)12-8-7-10-15(11-9-12)14(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;4*1-2/h11-13H,7-10H2,1-6H3;10-12H,7-9H2,1-6H3;12H,7-11H2,1-6H3;11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;4*1-2H3
InChIKeyVACPUDKTXNHWJJ-UHFFFAOYSA-N
MW1497.81 g/mol
LogP28.41
Rot. Bonds

About 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane

2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane (PubChem CID 161241847) has the molecular formula C99H209N7 and a molecular weight of 1497.81 g/mol. Its IUPAC name is 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane.

Molecular Properties

Compound Name2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
PubChem CID161241847
Molecular FormulaC99H209N7
Molecular Weight1497.81 g/mol
Exact Mass1496.66
IUPAC Name2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1CC2CC1CN2C(C)(C)C.CC(C)(C)C1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)CC1.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1
InChIInChI=1S/C15H29N.C14H27N.C14H29N.C13H27N.2C12H25N.C11H23N.4C2H6/c1-14(2,3)11-9-12-7-8-13(10-11)16(12)15(4,5)6;1-13(2,3)12-8-11-7-10(12)9-15(11)14(4,5)6;1-13(2,3)12-8-7-10-15(11-9-12)14(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;4*1-2/h11-13H,7-10H2,1-6H3;10-12H,7-9H2,1-6H3;12H,7-11H2,1-6H3;11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;4*1-2H3
InChIKeyVACPUDKTXNHWJJ-UHFFFAOYSA-N
XLogP28.41
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001497.81
LogP ≤ 528.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane with MolForge

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Related Compounds

2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
CID 157188565
2-Tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;6-tert-butyl-6-azaspiro[3.4]octane
CID 157562951
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane;methane
CID 157854388
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
CID 158865525
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
CID 159140442
3-Tert-butyl-1-methylazetidine;1-tert-butyl-2-methylpyrrolidine;2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;ethane
CID 159152323
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
CID 160505363
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane;methane
CID 161455596
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,4-ditert-butylpiperidine;ethane
CID 161948535
3,8-Ditert-butyl-8-azabicyclo[3.2.1]octane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;1,4-di(propan-2-yl)azepane;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine
CID 164999707

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?
The IUPAC name of 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane (CID 161241847) is 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane.
What is the SMILES notation for 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?
The canonical SMILES for 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane is CC.CC.CC.CC.CC(C)(C)C1CC2CC1CN2C(C)(C)C.CC(C)(C)C1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)CC1.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1.
What is the InChIKey of 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?
The InChIKey is VACPUDKTXNHWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N.C14H27N.C14H29N.C13H27N.2C12H25N.C11H23N.4C2H6/c1-14(2,3)11-9-12-7-8-13(10-11)16(12)15(4,5)6;1-13(2,3)12-8-11-7-10(12)9-15(11)14(4,5)6;1-13(2,3)12-8-7-10-15(11-9-12)14(4,5)6;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6;4*1-2/h11-13H,7-10H2,1-6H3;10-12H,7-9H2,1-6H3;12H,7-11H2,1-6H3;11H,7-10H2,1-6H3;2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;4*1-2H3.
What are the key properties of 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane?
2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane has a molecular weight of 1497.81 g/mol, XLogP of 28.41, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane is sourced from PubChem (CID 161241847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).