Home > Compound List > Compound details
5733-86-8 molecular structure
click picture or here to close

1-benzyl-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 11317
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)Cc1ccccc1
Canonical SMILES:
OC(=O)C1CN(C(=O)C1)Cc1ccccc1
InChI:
InChI=1S/C12H13NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKey:
VYKQDWPBYULGPF-UHFFFAOYSA-N

Cite this record

CBID:11317 http://www.chembase.cn/molecule-11317.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-benzyl-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-Benzyl-5-oxopyrrolidine-3-carboxylic acid 97%
1-benzyl-5-oxopyrrolidine-3-carboxylic acid
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CAS Number
5733-86-8
2168-14-1
MDL Number
MFCD00085749
PubChem SID
160974624
PubChem CID
99024

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.32765  H Acceptors
H Donor LogD (pH = 5.5) -0.45151752 
LogD (pH = 7.4) -2.195499  Log P 0.74719185 
Molar Refractivity 57.8531 cm3 Polarizability 22.389456 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
141 - 143°C expand Show data source
Partition Coefficient
0.588 expand Show data source
Hydrophobicity(logP)
1.392 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
97% 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