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35130-97-3 molecular structure
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(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate

ChemBase ID: 290166
Molecular Formular: C9H17NO3S
Molecular Mass: 219.30118
Monoisotopic Mass: 219.09291441
SMILES and InChIs

SMILES:
CN1[C@H]2C[C@H](OS(=O)(=O)C)C[C@@H]1CC2
Canonical SMILES:
CN1[C@@H]2CC[C@H]1C[C@H](C2)OS(=O)(=O)C
InChI:
InChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3/t7-,8+,9-
InChIKey:
JDDPSVBBPCQWAL-AYMMMOKOSA-N

Cite this record

CBID:290166 http://www.chembase.cn/molecule-290166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate
IUPAC Traditional name
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate
Synonyms
endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate
CAS Number
35130-97-3
PubChem SID
180675697
PubChem CID
16125705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228467 Please log in.
Data Source Data ID
PubChem 16125705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9250562  LogD (pH = 7.4) -1.1780633 
Log P -0.030275112  Molar Refractivity 53.3463 cm3
Polarizability 22.28681 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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