tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate

C11H21N2O2+ — CID 86306910

IUPACtert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)[NH2+]2
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h8-9,12H,4-7H2,1-3H3/p+1/t8-,9+
InChIKeyPSDAEKDIOQXLLC-DTORHVGOSA-O
MW213.30 g/mol
LogP0.33
Rot. Bonds

About tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 86306910) has the molecular formula C11H21N2O2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate
PubChem CID86306910
Molecular FormulaC11H21N2O2+
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Nametert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)[NH2+]2
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h8-9,12H,4-7H2,1-3H3/p+1/t8-,9+
InChIKeyPSDAEKDIOQXLLC-DTORHVGOSA-O
XLogP0.33
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 90195379
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CID 118111531
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
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tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate (CID 86306910) is tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)[NH2+]2.
What is the InChIKey of tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is PSDAEKDIOQXLLC-DTORHVGOSA-O. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h8-9,12H,4-7H2,1-3H3/p+1/t8-,9+.
What are the key properties of tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 213.30 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-aza-8-azoniabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 86306910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).