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BenzylAzetidine-3-carboxylateTrifluoroacetate

CAS No.:
2006278-23-3
Catalog Number:
AG01DEM7
Molecular Formula:
C13H14F3NO4
Molecular Weight:
305.2498
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Product Description
Catalog Number:
AG01DEM7
Chemical Name:
BenzylAzetidine-3-carboxylateTrifluoroacetate
CAS Number:
2006278-23-3
Molecular Formula:
C13H14F3NO4
Molecular Weight:
305.2498
MDL Number:
MFCD30188514
IUPAC Name:
benzyl azetidine-3-carboxylate;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C11H13NO2.C2HF3O2/c13-11(10-6-12-7-10)14-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10,12H,6-8H2;(H,6,7)
InChI Key:
UBIBTNZPCQFHMF-UHFFFAOYSA-N
SMILES:
OC(=O)C(F)(F)F.O=C(C1CNC1)OCc1ccccc1
Properties
Complexity:
279  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.087g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
305.253g/mol
Monoisotopic Mass:
305.087g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Properties