tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate

C13H24N2O2 — CID 75360755

IUPACtert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]1CNC2
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-9-10-5-4-6-11(15)8-14-7-10/h10-11,14H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeySEBKQWOUTPGSCS-GHMZBOCLSA-N
MW240.35 g/mol
LogP2.00
Rot. Bonds

About tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate

tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate (PubChem CID 75360755) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
PubChem CID75360755
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]1CNC2
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-9-10-5-4-6-11(15)8-14-7-10/h10-11,14H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeySEBKQWOUTPGSCS-GHMZBOCLSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.00
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 (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
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
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129374850
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 123254649
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 166056785

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate (CID 75360755) is tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]1CNC2.
What is the InChIKey of tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate?
The InChIKey is SEBKQWOUTPGSCS-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-9-10-5-4-6-11(15)8-14-7-10/h10-11,14H,4-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate?
tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate is sourced from PubChem (CID 75360755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).