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1260588-04-2 molecular structure
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tert-butyl (3R,4R)-3-(aminomethyl)-4-(3-fluorophenyl)pyrrolidine-1-carboxylate

ChemBase ID: 799926
Molecular Formular: C16H23FN2O2
Molecular Mass: 294.3644232
Monoisotopic Mass: 294.17435621
SMILES and InChIs

SMILES:
N1(C[C@H]([C@@H](C1)c1cc(ccc1)F)CN)C(=O)OC(C)(C)C
Canonical SMILES:
NC[C@@H]1CN(C[C@H]1c1cccc(c1)F)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-9-12(8-18)14(10-19)11-5-4-6-13(17)7-11/h4-7,12,14H,8-10,18H2,1-3H3/t12-,14+/m1/s1
InChIKey:
JQZVKOTVMJTNFY-OCCSQVGLSA-N

Cite this record

CBID:799926 http://www.chembase.cn/molecule-799926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R,4R)-3-(aminomethyl)-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R,4R)-3-(aminomethyl)-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
Synonyms
(3R,4R)-tert-butyl 3-(aminomethyl)-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CAS Number
1260588-04-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15313 external link Add to cart
Data Source Data ID Price
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AJA-O15313 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) -0.9978181  LogD (pH = 7.4) -0.15317307 
Log P 2.00056  Molar Refractivity 79.9715 cm3
Polarizability 31.10714 Å3 Polar Surface Area 55.56 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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