tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H44N2O8S — CID 158067862

IUPACtert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OS(C)(=O)=O)C2
InChIInChI=1S/C13H23NO5S.C12H21NO3/c1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h9-11H,5-8H2,1-4H3;8-10,14H,4-7H2,1-3H3/t9-,10+,11?;8-,9+,10?
InChIKeyFLLMZVPPDCACEM-DGKGSUFYSA-N
MW532.70 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 158067862) has the molecular formula C25H44N2O8S and a molecular weight of 532.70 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID158067862
Molecular FormulaC25H44N2O8S
Molecular Weight532.70 g/mol
Exact Mass532.28
IUPAC Nametert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OS(C)(=O)=O)C2
InChIInChI=1S/C13H23NO5S.C12H21NO3/c1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h9-11H,5-8H2,1-4H3;8-10,14H,4-7H2,1-3H3/t9-,10+,11?;8-,9+,10?
InChIKeyFLLMZVPPDCACEM-DGKGSUFYSA-N
XLogP3.80
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-acetylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 157943463
tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159437583
ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate
CID 160869277
8-Azabicyclo[3.2.1]octan-3-ol;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160923095
tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2S)-2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 161359151
Tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 161359152
tert-butyl (1S,5R)-3-(2-hydroxyethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 177750365
3-exo-8-Boc-8-azabicyclo[3.2.1]octan-3-ol
CID 176471542
tert-butyl (1S,5R,6S)-6-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S,6R)-6-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176471747
tert-butyl (1R,5S,6S)-6-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R,6R)-6-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176471748
8-Boc-2-exo-4-exo-difluoro-3-endo-hydroxy-8-azabicyclo[3.2.1]octane
CID 176471843

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 158067862) is tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OS(C)(=O)=O)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FLLMZVPPDCACEM-DGKGSUFYSA-N. The full InChI is InChI=1S/C13H23NO5S.C12H21NO3/c1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h9-11H,5-8H2,1-4H3;8-10,14H,4-7H2,1-3H3/t9-,10+,11?;8-,9+,10?.
What are the key properties of tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 532.70 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 158067862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).