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359436-86-5 molecular structure
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(3S,5S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(pyridin-3-yl)pyrrolidin-2-one

ChemBase ID: 172898
Molecular Formular: C17H18N2O3
Molecular Mass: 298.33642
Monoisotopic Mass: 298.13174245
SMILES and InChIs

SMILES:
C1(=O)[C@H](C[C@H](N1Cc1ccc(cc1)OC)c1cccnc1)O
Canonical SMILES:
COc1ccc(cc1)CN1[C@@H](C[C@@H](C1=O)O)c1cccnc1
InChI:
InChI=1S/C17H18N2O3/c1-22-14-6-4-12(5-7-14)11-19-15(9-16(20)17(19)21)13-3-2-8-18-10-13/h2-8,10,15-16,20H,9,11H2,1H3/t15-,16-/m0/s1
InChIKey:
XDEXOPAHDVOGIA-HOTGVXAUSA-N

Cite this record

CBID:172898 http://www.chembase.cn/molecule-172898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,5S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(pyridin-3-yl)pyrrolidin-2-one
IUPAC Traditional name
(3S,5S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(pyridin-3-yl)pyrrolidin-2-one
Synonyms
(3R,5R)-rel-3-Hydroxy-1-[(4-methoxyphenyl)methyl]-5-(3-pyridinyl)-2-pyrrolidinone
cis-1-(4-Methoxybenzyl)-3-hydroxy-5-(3-pyridyl)-2-pyrrolidinone
CAS Number
359436-86-5
PubChem SID
164228808
PubChem CID
51615151

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M261200 external link Add to cart
PubChem 51615151 external link
Data Source Data ID Price
TRC
M261200 external link Add to cart Please log in.
Data Source Data ID
PubChem 51615151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.10459  H Acceptors
H Donor LogD (pH = 5.5) 0.76508754 
LogD (pH = 7.4) 0.8326242  Log P 0.83357644 
Molar Refractivity 81.8049 cm3 Polarizability 31.844397 Å3
Polar Surface Area 62.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Pink Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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