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22862-76-6 molecular structure
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(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate

ChemBase ID: 125872
Molecular Formular: C14H19NO4
Molecular Mass: 265.30496
Monoisotopic Mass: 265.13140809
SMILES and InChIs

SMILES:
O=C(O[C@@H]1[C@@H](NC[C@H]1O)Cc1ccc(OC)cc1)C
Canonical SMILES:
COc1ccc(cc1)C[C@@H]1NC[C@H]([C@@H]1OC(=O)C)O
InChI:
InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1
InChIKey:
YKJYKKNCCRKFSL-BFHYXJOUSA-N

Cite this record

CBID:125872 http://www.chembase.cn/molecule-125872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate
IUPAC Traditional name
flagecidin
Synonyms
Flagecidin
Anisomycin
CAS Number
22862-76-6
PubChem SID
162220217
PubChem CID
31549
CHEMBL
423192
Chemspider ID
29260
Unique Ingredient Identifier
6C74YM2NGI
Wikipedia Title
Anisomycin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.766854  H Acceptors
H Donor LogD (pH = 5.5) -2.3863556 
LogD (pH = 7.4) -1.0800986  Log P 0.73128223 
Molar Refractivity 69.3019 cm3 Polarizability 27.932943 Å3
Polar Surface Area 67.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
139-143 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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