2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane

C17H33N3 — CID 171445129

IUPAC2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane
SMILESCC(C)(C)N1CC(N2CC3CCC2CN3C(C)(C)C)C1
InChIInChI=1S/C17H33N3/c1-16(2,3)18-9-15(10-18)19-11-14-8-7-13(19)12-20(14)17(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeyITQADEPMEOSLBS-UHFFFAOYSA-N
MW279.47 g/mol
LogP2.42
Rot. Bonds1

About 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane

2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane (PubChem CID 171445129) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane
PubChem CID171445129
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane
SMILESCC(C)(C)N1CC(N2CC3CCC2CN3C(C)(C)C)C1
InChIInChI=1S/C17H33N3/c1-16(2,3)18-9-15(10-18)19-11-14-8-7-13(19)12-20(14)17(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeyITQADEPMEOSLBS-UHFFFAOYSA-N
XLogP2.42
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane with MolForge

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Related Compounds

2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 172511709
1-(1-tert-butylazetidin-3-yl)-2-methylpyrrolidine
CID 166650515
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
1-(1-tert-butylazetidin-3-yl)pyrrolidine-2-carboxylic acid
CID 142538602
(1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane
CID 58465134
(3R,5R)-1-(1-tert-butylazetidin-3-yl)-5-methylpyrrolidin-3-ol
CID 167292030
(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841722
(5R)-6-tert-butyl-6-azabicyclo[3.2.2]nonane
CID 146426777
6-tert-butyl-3-(1-tert-butylazetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 171445186
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane
CID 167027579
3-tert-butyl-8-[(4-tert-butylpiperazin-1-yl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 176841896

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane (CID 171445129) is 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane is CC(C)(C)N1CC(N2CC3CCC2CN3C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is ITQADEPMEOSLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-16(2,3)18-9-15(10-18)19-11-14-8-7-13(19)12-20(14)17(4,5)6/h13-15H,7-12H2,1-6H3.
What are the key properties of 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane?
2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 279.47 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 171445129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).