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1260590-04-2 molecular structure
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tert-butyl (3S,4S)-3-(bromomethyl)-4-(3-methylphenyl)pyrrolidine-1-carboxylate

ChemBase ID: 800050
Molecular Formular: C17H24BrNO2
Molecular Mass: 354.28196
Monoisotopic Mass: 353.09904101
SMILES and InChIs

SMILES:
N1(C[C@H]([C@H](C1)c1cc(ccc1)C)CBr)C(=O)OC(C)(C)C
Canonical SMILES:
BrC[C@@H]1CN(C[C@@H]1c1cccc(c1)C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C17H24BrNO2/c1-12-6-5-7-13(8-12)15-11-19(10-14(15)9-18)16(20)21-17(2,3)4/h5-8,14-15H,9-11H2,1-4H3/t14-,15-/m1/s1
InChIKey:
BIKZEYVMZZCGQM-HUUCEWRRSA-N

Cite this record

CBID:800050 http://www.chembase.cn/molecule-800050.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-(3-methylphenyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S,4S)-3-(bromomethyl)-4-(3-methylphenyl)pyrrolidine-1-carboxylate
Synonyms
(3R,4S)-tert-butyl 3-(bromomethyl)-4-m-tolylpyrrolidine-1-carboxylate
CAS Number
1260590-04-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15438 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15438 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) 4.018248  LogD (pH = 7.4) 4.018248 
Log P 4.018248  Molar Refractivity 89.1733 cm3
Polarizability 34.31751 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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