tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate

C12H22N2O2 — CID 95396699

IUPACtert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CNC[C@@H]1C2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-5-4-9-6-10(14)8-13-7-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyUJWJTHBFPHYTKH-ZJUUUORDSA-N
MW226.32 g/mol
LogP1.61
Rot. Bonds

About tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate

tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 95396699) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
PubChem CID95396699
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CNC[C@@H]1C2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-5-4-9-6-10(14)8-13-7-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyUJWJTHBFPHYTKH-ZJUUUORDSA-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 (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
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 (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
CID 75360755
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
CID 156758123
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129374850
tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;methanol
CID 144976875
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl 4-[(1R,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carboxylate
CID 98051504

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate (CID 95396699) is tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2CNC[C@@H]1C2.
What is the InChIKey of tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate?
The InChIKey is UJWJTHBFPHYTKH-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-5-4-9-6-10(14)8-13-7-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate?
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-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)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 95396699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).