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101-31-5 molecular structure
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(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

ChemBase ID: 796662
Molecular Formular: C17H23NO3
Molecular Mass: 289.36942
Monoisotopic Mass: 289.1677936
SMILES and InChIs

SMILES:
CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c1ccccc1
Canonical SMILES:
OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChI:
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKey:
RKUNBYITZUJHSG-QKPAOTATSA-N

Cite this record

CBID:796662 http://www.chembase.cn/molecule-796662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
IUPAC Traditional name
L-hyoscyamine
Synonyms
L-HyoscyaMine
CAS Number
101-31-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3819 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3819 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.1457405  H Acceptors
H Donor LogD (pH = 5.5) -1.7801015 
LogD (pH = 7.4) -0.40574417  Log P 1.571241 
Molar Refractivity 80.8164 cm3 Polarizability 32.034832 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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