tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C12H22N2O3 — CID 22490277

IUPACtert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNCC(C1)C2O
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)14-6-8-4-13-5-9(7-14)10(8)15/h8-10,13,15H,4-7H2,1-3H3
InChIKeyNXIZCOXUZZYOOJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.43
Rot. Bonds

About tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 22490277) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID22490277
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNCC(C1)C2O
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)14-6-8-4-13-5-9(7-14)10(8)15/h8-10,13,15H,4-7H2,1-3H3
InChIKeyNXIZCOXUZZYOOJ-UHFFFAOYSA-N
XLogP0.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 22490277) is tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CNCC(C1)C2O.
What is the InChIKey of tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is NXIZCOXUZZYOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)14-6-8-4-13-5-9(7-14)10(8)15/h8-10,13,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 22490277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).