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96449-91-1 molecular structure
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1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 35630
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)Cc1ccc(cc1)C
Canonical SMILES:
OC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)C
InChI:
InChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)7-14-8-11(13(16)17)6-12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKey:
NBQXYAJLUDQSNV-UHFFFAOYSA-N

Cite this record

CBID:35630 http://www.chembase.cn/molecule-35630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(4-Methylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
1-(4-Methyl-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid
CAS Number
96449-91-1
MDL Number
MFCD01934736
PubChem SID
160998937
PubChem CID
2742110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2742110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2198424  H Acceptors
H Donor LogD (pH = 5.5) -0.039311964 
LogD (pH = 7.4) -1.7592448  Log P 1.2606132 
Molar Refractivity 62.8943 cm3 Polarizability 24.14859 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153 - 155°C expand Show data source
Hydrophobicity(logP)
1.891 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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