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1260588-03-1 molecular structure
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tert-butyl (3S,4S)-3-(aminomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate

ChemBase ID: 799956
Molecular Formular: C16H22F2N2O2
Molecular Mass: 312.3548864
Monoisotopic Mass: 312.16493439
SMILES and InChIs

SMILES:
N1(C[C@@H]([C@H](C1)c1c(cc(cc1)F)F)CN)C(=O)OC(C)(C)C
Canonical SMILES:
NC[C@H]1CN(C[C@@H]1c1ccc(cc1F)F)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-8-10(7-19)13(9-20)12-5-4-11(17)6-14(12)18/h4-6,10,13H,7-9,19H2,1-3H3/t10-,13-/m0/s1
InChIKey:
KNXBKJNDZMSTOZ-GWCFXTLKSA-N

Cite this record

CBID:799956 http://www.chembase.cn/molecule-799956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S,4S)-3-(aminomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S,4S)-3-(aminomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
Synonyms
(3S,4S)-tert-butyl 3-(aminomethyl)-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CAS Number
1260588-03-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15343 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15343 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) -0.85511214  LogD (pH = 7.4) -0.010426261 
Log P 2.143262  Molar Refractivity 80.1879 cm3
Polarizability 30.829847 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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