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937692-64-3(relative) molecular structure
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[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methanol

ChemBase ID: 800175
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
C(O)[C@@H]1CNC[C@H]1c1ccc(cc1)OC
Canonical SMILES:
OC[C@@H]1CNC[C@H]1c1ccc(cc1)OC
InChI:
InChI=1S/C12H17NO2/c1-15-11-4-2-9(3-5-11)12-7-13-6-10(12)8-14/h2-5,10,12-14H,6-8H2,1H3/t10-,12-/m0/s1
InChIKey:
RLEHVECIWDMFJT-JQWIXIFHSA-N

Cite this record

CBID:800175 http://www.chembase.cn/molecule-800175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methanol
Synonyms
((3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl)methanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15563 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15563 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.4097185  H Acceptors
H Donor LogD (pH = 5.5) -2.7121081 
LogD (pH = 7.4) -2.3935843  Log P 0.5238755 
Molar Refractivity 59.5657 cm3 Polarizability 23.389368 Å3
Polar Surface Area 41.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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