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1260617-55-7 molecular structure
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tert-butyl N-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

ChemBase ID: 800082
Molecular Formular: C16H21F3N2O2
Molecular Mass: 330.3453496
Monoisotopic Mass: 330.15551258
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1cc(ccc1)C(F)(F)F
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-13-9-20-8-12(13)10-5-4-6-11(7-10)16(17,18)19/h4-7,12-13,20H,8-9H2,1-3H3,(H,21,22)/t12-,13+/m0/s1
InChIKey:
YJOOGAYDRUKEAZ-QWHCGFSZSA-N

Cite this record

CBID:800082 http://www.chembase.cn/molecule-800082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
Synonyms
tert-butyl (3S,4R)-4-(3-(trifluoromethyl)phenyl)pyrrolidin-3-ylcarbamate
CAS Number
1260617-55-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15470 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15470 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.849519  H Acceptors
H Donor LogD (pH = 5.5) -0.2775077 
LogD (pH = 7.4) 0.42602196  Log P 2.941413 
Molar Refractivity 80.5679 cm3 Polarizability 30.687965 Å3
Polar Surface Area 50.36 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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