2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane

C17H33N — CID 164762130

IUPAC2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2CC1CC2C(C)(C)C(C)(C)C
InChIInChI=1S/C17H33N/c1-15(2,3)17(7,8)14-10-13-9-12(14)11-18(13)16(4,5)6/h12-14H,9-11H2,1-8H3
InChIKeyXTHKRBFMEUVCDK-UHFFFAOYSA-N
MW251.46 g/mol
LogP4.57
Rot. Bonds1

About 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane

2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane (PubChem CID 164762130) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane
PubChem CID164762130
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2CC1CC2C(C)(C)C(C)(C)C
InChIInChI=1S/C17H33N/c1-15(2,3)17(7,8)14-10-13-9-12(14)11-18(13)16(4,5)6/h12-14H,9-11H2,1-8H3
InChIKeyXTHKRBFMEUVCDK-UHFFFAOYSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
(1R,4R)-5-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane
CID 170383307
3-tert-butyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 58403915
3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane
CID 126576784
(1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane
CID 58465134
(1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 160727346
(1R,4R)-2-tert-butyl-5-(2,2-dimethylpropyl)-2,5-diazabicyclo[2.2.1]heptane
CID 59783677
(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 170265964
(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59134770
6-tert-butyl-6-azabicyclo[3.2.1]octane
CID 153491969
2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615945
1-tert-butyl-2-methylaziridine
CID 15557486

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane (CID 164762130) is 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane is CC(C)(C)N1CC2CC1CC2C(C)(C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is XTHKRBFMEUVCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-15(2,3)17(7,8)14-10-13-9-12(14)11-18(13)16(4,5)6/h12-14H,9-11H2,1-8H3.
What are the key properties of 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane?
2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 251.46 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 164762130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).