Home > Compound List > Compound details
13118-11-1 molecular structure
click picture or here to close

1-methylpyrrolidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate

ChemBase ID: 174234
Molecular Formular: C18H25NO3
Molecular Mass: 303.396
Monoisotopic Mass: 303.18344367
SMILES and InChIs

SMILES:
c1(C(C(=O)OC2CCN(C2)C)(O)C2CCCC2)ccccc1
Canonical SMILES:
CN1CCC(C1)OC(=O)C(c1ccccc1)(C1CCCC1)O
InChI:
InChI=1S/C18H25NO3/c1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14/h2-4,7-8,15-16,21H,5-6,9-13H2,1H3
InChIKey:
OVGMKPGXRHJNKJ-UHFFFAOYSA-N

Cite this record

CBID:174234 http://www.chembase.cn/molecule-174234.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methylpyrrolidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
IUPAC Traditional name
1-methylpyrrolidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
Synonyms
α-Cyclopentyl-α-hydroxy-benzeneacetic Acid 1-Methyl-3-pyrrolidinyl Ester
α-Cyclopentyl-mandelic Acid 1-Methyl-3-pyrrolidinyl Ester
N-Methyl-3-pyrrolidinyl Cyclopentylmandelate (mixture of diastereomers)
CAS Number
13118-11-1
PubChem SID
164230144
PubChem CID
25727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M326040 external link Add to cart
PubChem 25727 external link
Data Source Data ID Price
TRC
M326040 external link Add to cart Please log in.
Data Source Data ID
PubChem 25727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.534974  H Acceptors
H Donor LogD (pH = 5.5) 0.45724067 
LogD (pH = 7.4) 2.1925945  Log P 2.7542486 
Molar Refractivity 85.1673 cm3 Polarizability 33.872063 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light-Yellowish Orange Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M326040 external link
Glycopyrrolate impurity.

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