1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane

C13H26N2 — CID 176750326

IUPAC1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C(C)(C)C)(C2)N1
InChIInChI=1S/C13H26N2/c1-11(2,3)13-7-10(8-13)9-15(14-13)12(4,5)6/h10,14H,7-9H2,1-6H3
InChIKeyYKVBFEXDVDINJQ-UHFFFAOYSA-N
MW210.36 g/mol
LogP2.80
Rot. Bonds

About 1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane

1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane (PubChem CID 176750326) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane
PubChem CID176750326
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C(C)(C)C)(C2)N1
InChIInChI=1S/C13H26N2/c1-11(2,3)13-7-10(8-13)9-15(14-13)12(4,5)6/h10,14H,7-9H2,1-6H3
InChIKeyYKVBFEXDVDINJQ-UHFFFAOYSA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 176728611
3-(2,2-dimethylpropyl)-1-methyl-3-azabicyclo[3.1.1]heptane
CID 176622084
1-tert-butyl-9-azabicyclo[3.3.1]nonane
CID 173037930
1,3-dimethyl-3-azabicyclo[3.1.1]heptane;ethane
CID 168882588
2-tert-butyl-6-fluoro-6-methyl-2-azabicyclo[2.2.1]heptane
CID 157087573
1-tert-butyl-2-methylaziridine
CID 15557486
(1R,5S)-3-tert-butyl-3-azabicyclo[3.2.1]octane
CID 169076055
2-(2,2-dimethylpropanoyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 130184694
tert-butyl 1-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 146155472
(5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 728829
(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexan-1-amine
CID 126627824
2-tert-butyl-4-methyl-1,2,5-thiadiazolidine 1,1-dioxide
CID 174934450

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane?
The IUPAC name of 1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane (CID 176750326) is 1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane is CC(C)(C)N1CC2CC(C(C)(C)C)(C2)N1.
What is the InChIKey of 1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane?
The InChIKey is YKVBFEXDVDINJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2/c1-11(2,3)13-7-10(8-13)9-15(14-13)12(4,5)6/h10,14H,7-9H2,1-6H3.
What are the key properties of 1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane?
1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane has a molecular weight of 210.36 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2,3-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 176750326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).