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24622-60-4 molecular structure
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1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one

ChemBase ID: 125338
Molecular Formular: C15H19NO3
Molecular Mass: 261.31626
Monoisotopic Mass: 261.13649347
SMILES and InChIs

SMILES:
c1c2OCOc2ccc1C(=O)C(CC)N1CCCC1
Canonical SMILES:
CCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1
InChI:
InChI=1S/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3
InChIKey:
OLVLMDVPMCIBQW-UHFFFAOYSA-N

Cite this record

CBID:125338 http://www.chembase.cn/molecule-125338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one
IUPAC Traditional name
1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one
Synonyms
3',4'-Methylenedioxy-α-pyrrolidinobutiophenone
CAS Number
24622-60-4
PubChem SID
162219688
PubChem CID
71300672
Wikipedia Title
3',4'-Methylenedioxy-α-pyrrolidinobutiophenone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.057552  H Acceptors
H Donor LogD (pH = 5.5) 0.91268253 
LogD (pH = 7.4) 2.3576298  Log P 2.5427094 
Molar Refractivity 72.2156 cm3 Polarizability 28.37283 Å3
Polar Surface Area 38.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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