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1049976-10-4 molecular structure
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(3S,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid

ChemBase ID: 800054
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
N1C[C@H]([C@@H](C1)c1ccc(cc1)C)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CNC[C@H]1c1ccc(cc1)C
InChI:
InChI=1S/C12H15NO2/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKey:
HOMQPSPEVRFBRQ-WDEREUQCSA-N

Cite this record

CBID:800054 http://www.chembase.cn/molecule-800054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
Synonyms
(3S,4R)-4-p-tolylpyrrolidine-3-carboxylic acid
CAS Number
1049976-10-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15442 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15442 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7719188  H Acceptors
H Donor LogD (pH = 5.5) -0.87435573 
LogD (pH = 7.4) -0.867888  Log P -0.8679434 
Molar Refractivity 57.9281 cm3 Polarizability 22.604671 Å3
Polar Surface Area 49.33 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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