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143322-56-9 molecular structure
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benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate

ChemBase ID: 161707
Molecular Formular: C21H19BrN2O3
Molecular Mass: 427.29116
Monoisotopic Mass: 426.05790448
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[nH]cc2C(=O)[C@@H]1N(CCC1)C(=O)OCc1ccccc1)Br
Canonical SMILES:
Brc1ccc2c(c1)c(c[nH]2)C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C21H19BrN2O3/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2/t19-/m1/s1
InChIKey:
CWHKVBJSRGJFFN-LJQANCHMSA-N

Cite this record

CBID:161707 http://www.chembase.cn/molecule-161707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
Synonyms
(2R)-2-[(5-Bromo-1H-indol-3-yl)carbonyl]-1-pyrrolidinecarboxylic Acid Phenylmethyl Ester
R-3-(N-Benzyloxycarbonylpyrrolidin-2-ylcarbonyl)-5-bromo-1H-indole
CAS Number
143322-56-9
PubChem SID
162255842
PubChem CID
11224090

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B285927 external link Add to cart
PubChem 11224090 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 11224090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.060841  H Acceptors
H Donor LogD (pH = 5.5) 4.4783187 
LogD (pH = 7.4) 4.4783177  Log P 4.4783187 
Molar Refractivity 106.3928 cm3 Polarizability 41.942165 Å3
Polar Surface Area 62.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Slassi, A., et al.: Med. Chem. Res., 9, 668 (1999)
  • • Egle, I., et al.: Bioorg. Med. Chem. Lett., 13, 3419 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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