tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate

C12H22N2O2 — CID 124566027

IUPACtert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H](N)C2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-8-4-5-10(14)9(13)6-8/h8-10H,4-7,13H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyVOJMZLZBOIHIRI-GUBZILKMSA-N
MW226.32 g/mol
LogP1.73
Rot. Bonds

About tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 124566027) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID124566027
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H](N)C2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-8-4-5-10(14)9(13)6-8/h8-10H,4-7,13H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyVOJMZLZBOIHIRI-GUBZILKMSA-N
XLogP1.73
TPSA55.56 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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118876806
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 71607307
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130337237
tert-butyl (1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 95396702
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl 6-amino-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 146675381
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 124566027) is tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H](N)C2.
What is the InChIKey of tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is VOJMZLZBOIHIRI-GUBZILKMSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-8-4-5-10(14)9(13)6-8/h8-10H,4-7,13H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 124566027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).