Home > Compound List > Compound details
63674-65-7 molecular structure
click picture or here to close

1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 10993
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1cc(c(cc1)C)C
Canonical SMILES:
OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)C)C
InChI:
InChI=1S/C13H15NO3/c1-8-3-4-11(5-9(8)2)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKey:
FVLRNFDPKXYNTR-UHFFFAOYSA-N

Cite this record

CBID:10993 http://www.chembase.cn/molecule-10993.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(3,4-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
1-(3,4-Dimethylphenyl)-2-oxopyrrolidine-4-carboxylic acid
1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CAS Number
63674-65-7
MDL Number
MFCD01002227
PubChem SID
160974300
PubChem CID
3107631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3107631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.344861  H Acceptors
H Donor LogD (pH = 5.5) 0.52484316 
LogD (pH = 7.4) -1.2223628  Log P 1.70752 
Molar Refractivity 63.1005 cm3 Polarizability 24.06391 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)
Partition Coefficient
1.085 expand Show data source
Hydrophobicity(logP)
2.669 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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle