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16839-98-8 molecular structure
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8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

ChemBase ID: 175573
Molecular Formular: C16H21NO3
Molecular Mass: 275.34284
Monoisotopic Mass: 275.15214354
SMILES and InChIs

SMILES:
C(CO)(C(=O)OC1CC2CCC(N2)C1)c1ccccc1
Canonical SMILES:
OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2
InChI:
InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2
InChIKey:
ATKYNAZQGVYHIB-UHFFFAOYSA-N

Cite this record

CBID:175573 http://www.chembase.cn/molecule-175573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate
IUPAC Traditional name
8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate
Synonyms
α-(Hydroxymethyl)benzeneacetic Acid (3-endo)-8-Azabicyclo[3.2.1]oct-3-yl Ester
1αH,5αH-Nortropan-3α-ol, (+/-)-Tropate Ester
N-Demethylatropine
Noratropine
CAS Number
16839-98-8
PubChem SID
164231483
PubChem CID
64701

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N661080 external link Add to cart
PubChem 64701 external link
Data Source Data ID Price
TRC
N661080 external link Add to cart Please log in.
Data Source Data ID
PubChem 64701 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.145772  H Acceptors
H Donor LogD (pH = 5.5) -2.0515258 
LogD (pH = 7.4) -1.9008845  Log P 1.1881931 
Molar Refractivity 75.5217 cm3 Polarizability 30.194094 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N661080 external link
A metabolite of Atropine (A794625). Two metabolites of Atropine (apoatropine and noratropine) were found in rat urine.

REFERENCES

REFERENCES

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  • • Xu, A., et al.: J. Pharm. Biomed. Anal., 14, 33 (1995)
  • • Cherkaoui, S., et al.: J. Pharm. Biomed. Anal., 17, 1167 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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