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1260591-81-8 molecular structure
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tert-butyl (3S,4S)-3-(bromomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate

ChemBase ID: 799955
Molecular Formular: C16H20BrF2NO2
Molecular Mass: 376.2363064
Monoisotopic Mass: 375.06454733
SMILES and InChIs

SMILES:
N1(C[C@H]([C@H](C1)c1c(cc(cc1)F)F)CBr)C(=O)OC(C)(C)C
Canonical SMILES:
BrC[C@@H]1CN(C[C@@H]1c1ccc(cc1F)F)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H20BrF2NO2/c1-16(2,3)22-15(21)20-8-10(7-17)13(9-20)12-5-4-11(18)6-14(12)19/h4-6,10,13H,7-9H2,1-3H3/t10-,13+/m1/s1
InChIKey:
LVXKQTNROBPJRO-MFKMUULPSA-N

Cite this record

CBID:799955 http://www.chembase.cn/molecule-799955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S,4S)-3-(bromomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S,4S)-3-(bromomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
Synonyms
(3R,4S)-tert-butyl 3-(bromomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CAS Number
1260591-81-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15342 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7902308  LogD (pH = 7.4) 3.7902308 
Log P 3.7902308  Molar Refractivity 84.5649 cm3
Polarizability 32.151302 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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