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1260596-84-6 molecular structure
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tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate

ChemBase ID: 799961
Molecular Formular: C16H21BrClNO2
Molecular Mass: 374.70044
Monoisotopic Mass: 373.0444186
SMILES and InChIs

SMILES:
N1(C[C@@H]([C@@H](C1)c1c(cccc1)Cl)CBr)C(=O)OC(C)(C)C
Canonical SMILES:
BrC[C@H]1CN(C[C@H]1c1ccccc1Cl)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H21BrClNO2/c1-16(2,3)21-15(20)19-9-11(8-17)13(10-19)12-6-4-5-7-14(12)18/h4-7,11,13H,8-10H2,1-3H3/t11-,13+/m0/s1
InChIKey:
MSQNNTHIMOUAJA-WCQYABFASA-N

Cite this record

CBID:799961 http://www.chembase.cn/molecule-799961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
Synonyms
(3S,4R)-tert-butyl 3-(bromomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CAS Number
1260596-84-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15348 external link Add to cart
Data Source Data ID Price
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AJA-O15348 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1088715  LogD (pH = 7.4) 4.1088715 
Log P 4.1088715  Molar Refractivity 88.9369 cm3
Polarizability 34.502758 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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