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161659-80-9 molecular structure
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(3S)-1-benzylpyrrolidine-3-carboxylic acid

ChemBase ID: 800895
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
N1(C[C@H](CC1)C(=O)O)Cc1ccccc1
Canonical SMILES:
OC(=O)[C@H]1CCN(C1)Cc1ccccc1
InChI:
InChI=1S/C12H15NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)/t11-/m0/s1
InChIKey:
RLRDUQNUBMAYDS-NSHDSACASA-N

Cite this record

CBID:800895 http://www.chembase.cn/molecule-800895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-1-benzylpyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S)-1-benzylpyrrolidine-3-carboxylic acid
Synonyms
(S)-1-Benzyl-pyrrolidine-3-carboxylic acid
CAS Number
161659-80-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17011 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17011 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.670774  H Acceptors
H Donor LogD (pH = 5.5) -1.0361089 
LogD (pH = 7.4) -1.032611  Log P -1.0316561 
Molar Refractivity 58.2276 cm3 Polarizability 22.68055 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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