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

C13H24N2O3 — CID 22490276

IUPACtert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNCC(C1)C2(C)O
InChIInChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-7-9-5-14-6-10(8-15)13(9,4)17/h9-10,14,17H,5-8H2,1-4H3
InChIKeyVRSHRTOFXJXWQZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.82
Rot. Bonds

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

tert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 22490276) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID22490276
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNCC(C1)C2(C)O
InChIInChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-7-9-5-14-6-10(8-15)13(9,4)17/h9-10,14,17H,5-8H2,1-4H3
InChIKeyVRSHRTOFXJXWQZ-UHFFFAOYSA-N
XLogP0.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.82
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-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 22490276) is tert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CNCC(C1)C2(C)O.
What is the InChIKey of tert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is VRSHRTOFXJXWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-7-9-5-14-6-10(8-15)13(9,4)17/h9-10,14,17H,5-8H2,1-4H3.
What are the key properties of tert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 0.82, 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-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 22490276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).