tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate

C10H17NO2 — CID 177168945

IUPACtert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESCC(C)(C)OC(=O)C1[C@@H]2CN[C@H]1C2
InChIInChI=1S/C10H17NO2/c1-10(2,3)13-9(12)8-6-4-7(8)11-5-6/h6-8,11H,4-5H2,1-3H3/t6-,7-,8?/m0/s1
InChIKeyZCOFAJSJNQLNPC-WPZUCAASSA-N
MW183.25 g/mol
LogP0.94
Rot. Bonds1

About tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate

tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 177168945) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID177168945
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESCC(C)(C)OC(=O)C1[C@@H]2CN[C@H]1C2
InChIInChI=1S/C10H17NO2/c1-10(2,3)13-9(12)8-6-4-7(8)11-5-6/h6-8,11H,4-5H2,1-3H3/t6-,7-,8?/m0/s1
InChIKeyZCOFAJSJNQLNPC-WPZUCAASSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168875
amino 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168799
ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 167717775
[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168899
[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168804
4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane
CID 177168791
tert-butyl (1S,3R,6R,8R)-4,10-diazatricyclo[6.3.0.03,6]undecane-10-carboxylate
CID 124647050
oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168977
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177169011
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate (CID 177168945) is tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate is CC(C)(C)OC(=O)C1[C@@H]2CN[C@H]1C2.
What is the InChIKey of tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is ZCOFAJSJNQLNPC-WPZUCAASSA-N. The full InChI is InChI=1S/C10H17NO2/c1-10(2,3)13-9(12)8-6-4-7(8)11-5-6/h6-8,11H,4-5H2,1-3H3/t6-,7-,8?/m0/s1.
What are the key properties of tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate?
tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 177168945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).