tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

C12H22N2O2 — CID 75534864

IUPACtert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CNC2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-9-4-5-10(14)7-13-6-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyUHWAZPYFRBULMP-VHSXEESVSA-N
MW226.32 g/mol
LogP1.61
Rot. Bonds

About tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 75534864) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID75534864
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CNC2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-9-4-5-10(14)7-13-6-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyUHWAZPYFRBULMP-VHSXEESVSA-N
XLogP1.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
CID 75360755
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
CID 95396699
tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 123254649
tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129374850
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329
tert-butyl 4-[(1R,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carboxylate
CID 98051504
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (CID 75534864) is tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CNC2.
What is the InChIKey of tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is UHWAZPYFRBULMP-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-9-4-5-10(14)7-13-6-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 75534864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).