tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H23NO5S — CID 126732829

IUPACtert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@H]1CC(OS(C)(=O)=O)C2
InChIInChI=1S/C13H23NO5S/c1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17/h9-11H,5-8H2,1-4H3/t9-,10?,11?/m1/s1
InChIKeyYLTJZCYZECLGGN-KPPDAEKUSA-N
MW305.40 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 126732829) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID126732829
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Nametert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@H]1CC(OS(C)(=O)=O)C2
InChIInChI=1S/C13H23NO5S/c1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17/h9-11H,5-8H2,1-4H3/t9-,10?,11?/m1/s1
InChIKeyYLTJZCYZECLGGN-KPPDAEKUSA-N
XLogP1.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (5R)-3-(cyclobutylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144719684
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 154627565

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 126732829) is tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@@H]1CC(OS(C)(=O)=O)C2.
What is the InChIKey of tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YLTJZCYZECLGGN-KPPDAEKUSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17/h9-11H,5-8H2,1-4H3/t9-,10?,11?/m1/s1.
What are the key properties of tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 126732829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).