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43021-26-7 molecular structure
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methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

ChemBase ID: 128359
Molecular Formular: C10H15NO2
Molecular Mass: 181.2316
Monoisotopic Mass: 181.11027873
SMILES and InChIs

SMILES:
CN1[C@@H]2CC[C@@H]1CC=C2C(=O)OC
Canonical SMILES:
COC(=O)C1=CC[C@@H]2N([C@@H]1CC2)C
InChI:
InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9+/m0/s1
InChIKey:
MPSNEAHFGOEKBI-IONNQARKSA-N

Cite this record

CBID:128359 http://www.chembase.cn/molecule-128359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
IUPAC Traditional name
methylecgonidine
Synonyms
Anhydromethylecgonine
Anhydroecgonine methyl ester
Methylecgonidine
CAS Number
43021-26-7
PubChem SID
162222667
PubChem CID
14355582
119478
Chemspider ID
21106453
Wikipedia Title
Methylecgonidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6385471  LogD (pH = 7.4) 0.12365511 
Log P 1.1741343  Molar Refractivity 50.7424 cm3
Polarizability 19.742533 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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