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1241681-66-2 molecular structure
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(2S,3S)-2-phenylpyrrolidine-3-carboxylic acid

ChemBase ID: 799244
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
N1[C@@H]([C@H](CC1)C(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)[C@H]1CCN[C@@H]1c1ccccc1
InChI:
InChI=1S/C11H13NO2/c13-11(14)9-6-7-12-10(9)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m0/s1
InChIKey:
DQOBFNNHIKEOLB-VHSXEESVSA-N

Cite this record

CBID:799244 http://www.chembase.cn/molecule-799244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2-phenylpyrrolidine-3-carboxylic acid
IUPAC Traditional name
(2S,3S)-2-phenylpyrrolidine-3-carboxylic acid
Synonyms
(2S,3S)-2-phenylpyrrolidine-3-carboxylic acid
(2S,3S)-2-PHENYL-PYRROLIDINE-3-CARBOXYLIC ACID
CAS Number
1241681-66-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.64551  H Acceptors
H Donor LogD (pH = 5.5) -1.1006261 
LogD (pH = 7.4) -1.0959234  Log P -1.0958762 
Molar Refractivity 52.6031 cm3 Polarizability 20.838972 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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