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118758-48-8 molecular structure
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(2S)-3-phenylpyrrolidine-2-carboxylic acid

ChemBase ID: 795722
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
N1CCC([C@H]1C(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)[C@H]1NCCC1c1ccccc1
InChI:
InChI=1S/C11H13NO2/c13-11(14)10-9(6-7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9?,10-/m0/s1
InChIKey:
VDEMEKSASUGYHM-AXDSSHIGSA-N

Cite this record

CBID:795722 http://www.chembase.cn/molecule-795722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-phenylpyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S)-3-phenylpyrrolidine-2-carboxylic acid
Synonyms
3-Phenyl-L-Proline
CAS Number
118758-48-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O289 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O289 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9832418  H Acceptors
H Donor LogD (pH = 5.5) -1.0699505 
LogD (pH = 7.4) -1.0698848  Log P -1.0698608 
Molar Refractivity 52.6309 cm3 Polarizability 20.840923 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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