tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate

C13H23NO3 — CID 22594529

IUPACtert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCC(C1)C2O
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-7-9-5-4-6-10(8-14)11(9)15/h9-11,15H,4-8H2,1-3H3
InChIKeyAEHTXFBIDXJCIR-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.01
Rot. Bonds

About tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 22594529) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID22594529
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCC(C1)C2O
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-7-9-5-4-6-10(8-14)11(9)15/h9-11,15H,4-8H2,1-3H3
InChIKeyAEHTXFBIDXJCIR-UHFFFAOYSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
tert-butyl 7-fluoro-9-hydroxy-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115050803
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 22594529) is tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCCC(C1)C2O.
What is the InChIKey of tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is AEHTXFBIDXJCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-7-9-5-4-6-10(8-14)11(9)15/h9-11,15H,4-8H2,1-3H3.
What are the key properties of tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 22594529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).