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162104800 molecular structure
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(2R)-4-benzylpyrrolidine-2-carboxylic acid

ChemBase ID: 90703
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
N1CC(Cc2ccccc2)C[C@@H]1C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1NCC(C1)Cc1ccccc1
InChI:
InChI=1S/C12H15NO2/c14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10?,11-/m1/s1
InChIKey:
JQVMMZMKXGQVGQ-RRKGBCIJSA-N

Cite this record

CBID:90703 http://www.chembase.cn/molecule-90703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-4-benzylpyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2R)-4-benzylpyrrolidine-2-carboxylic acid
Synonyms
4-Benzyl-2-carboxypyrrolidine
4-Benzyl-L-proline
(2S)-4-Benzylpyrrolidine-2-carboxylic acid
PubChem SID
162104800
PubChem CID
71300075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61275 external link Add to cart Please log in.
Data Source Data ID
PubChem 71300075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1154444  H Acceptors
H Donor LogD (pH = 5.5) -0.62542015 
LogD (pH = 7.4) -0.6253056  Log P -0.6252887 
Molar Refractivity 57.2319 cm3 Polarizability 22.606915 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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