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73096-22-7 molecular structure
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1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

ChemBase ID: 252852
Molecular Formular: C12H14N2O3
Molecular Mass: 234.25116
Monoisotopic Mass: 234.10044232
SMILES and InChIs

SMILES:
C(=O)(N1C(C(=O)O)CCC1)Nc1ccccc1
Canonical SMILES:
OC(=O)C1CCCN1C(=O)Nc1ccccc1
InChI:
InChI=1S/C12H14N2O3/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,17)(H,15,16)
InChIKey:
ZEEAHHXBZHTCOI-UHFFFAOYSA-N

Cite this record

CBID:252852 http://www.chembase.cn/molecule-252852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
IUPAC Traditional name
1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
Synonyms
1-(anilinocarbonyl)pyrrolidine-2-carboxylic acid
CAS Number
73096-22-7
MDL Number
MFCD00731596
PubChem SID
164308762
PubChem CID
2946785

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-26025 external link Add to cart Please log in.
Data Source Data ID
PubChem 2946785 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.82457  H Acceptors
H Donor LogD (pH = 5.5) -0.25796872 
LogD (pH = 7.4) -1.830427  Log P 1.4204998 
Molar Refractivity 62.762 cm3 Polarizability 23.533463 Å3
Polar Surface Area 69.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
161 - 163°C expand Show data source
Hydrophobicity(logP)
1.195 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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