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60169-72-4 molecular structure
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1-benzylpyrrolidine-2-carboxylic acid

ChemBase ID: 265092
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
N1(C(C(=O)O)CCC1)Cc1ccccc1
Canonical SMILES:
OC(=O)C1CCCN1Cc1ccccc1
InChI:
InChI=1S/C12H15NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)
InChIKey:
XNROFTAJEGCDCT-UHFFFAOYSA-N

Cite this record

CBID:265092 http://www.chembase.cn/molecule-265092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzylpyrrolidine-2-carboxylic acid
IUPAC Traditional name
1-benzylpyrrolidine-2-carboxylic acid
Synonyms
1-benzylpyrrolidine-2-carboxylic acid
1-BENZYL-PYRROLIDINE-2-CARBOXYLIC ACID
CAS Number
60169-72-4
MDL Number
MFCD00187622
PubChem SID
164321002
PubChem CID
562952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 562952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7706813  H Acceptors
H Donor LogD (pH = 5.5) -0.720104 
LogD (pH = 7.4) -0.7206816  Log P -0.7200758 
Molar Refractivity 57.9716 cm3 Polarizability 22.680548 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.231 expand Show data source
Purity
95% expand Show data source
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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