tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

C11H20N2O2 — CID 98051561

IUPACtert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]1C2
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-4-9(13)6-12-5-8/h8-9,12H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyCSQBUSQTOWHXLW-IUCAKERBSA-N
MW212.29 g/mol
LogP1.22
Rot. Bonds

About tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 98051561) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
PubChem CID98051561
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]1C2
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-4-9(13)6-12-5-8/h8-9,12H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyCSQBUSQTOWHXLW-IUCAKERBSA-N
XLogP1.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
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 (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
CID 75360755
tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129374850
ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 58488104
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98119975
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 166056785
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (CID 98051561) is tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]1C2.
What is the InChIKey of tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is CSQBUSQTOWHXLW-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-4-9(13)6-12-5-8/h8-9,12H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 98051561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).