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

C11H20N2O3 — CID 18540412

IUPACtert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNCC(C1)O2
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-6-8-4-12-5-9(7-13)15-8/h8-9,12H,4-7H2,1-3H3
InChIKeyLHJSYLNUEZBFED-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.59
Rot. Bonds

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

tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 18540412) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID18540412
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNCC(C1)O2
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-6-8-4-12-5-9(7-13)15-8/h8-9,12H,4-7H2,1-3H3
InChIKeyLHJSYLNUEZBFED-UHFFFAOYSA-N
XLogP0.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 162147386
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 176894288
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate
CID 170257271
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 18540412) is tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CNCC(C1)O2.
What is the InChIKey of tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is LHJSYLNUEZBFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-6-8-4-12-5-9(7-13)15-8/h8-9,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 18540412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).