2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane

C15H29N3 — CID 176841736

IUPAC2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2CC1CN2CC1CCNCC1
InChIInChI=1S/C15H29N3/c1-15(2,3)18-11-13-8-14(18)10-17(13)9-12-4-6-16-7-5-12/h12-14,16H,4-11H2,1-3H3
InChIKeyJAJQQUPSVRZVJB-UHFFFAOYSA-N
MW251.42 g/mol
LogP1.54
Rot. Bonds2

About 2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane

2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 176841736) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is 2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID176841736
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2CC1CN2CC1CCNCC1
InChIInChI=1S/C15H29N3/c1-15(2,3)18-11-13-8-14(18)10-17(13)9-12-4-6-16-7-5-12/h12-14,16H,4-11H2,1-3H3
InChIKeyJAJQQUPSVRZVJB-UHFFFAOYSA-N
XLogP1.54
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841722
2-tert-butyl-5-[(4-tert-butylcyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841596
(1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841867
tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 175984564
tert-butyl 5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 84815562
(1R,4R)-2-tert-butyl-5-(2,2-dimethylpropyl)-2,5-diazabicyclo[2.2.1]heptane
CID 59783677
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615945
2-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 138746892
8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 176842005
3-methyl-6-(piperidin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 170263293
3-ethyl-6-(piperidin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 171564868

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 176841736) is 2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1CC2CC1CN2CC1CCNCC1.
What is the InChIKey of 2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is JAJQQUPSVRZVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-15(2,3)18-11-13-8-14(18)10-17(13)9-12-4-6-16-7-5-12/h12-14,16H,4-11H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 251.42 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 176841736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).