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(2S,4S)-1-[(tert-butoxy)carbonyl]-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

CAS No.:
2137081-66-2
Catalog Number:
AG01EKUS
Molecular Formula:
C12H18F3NO5
Molecular Weight:
313.2702
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Product Description
Catalog Number:
AG01EKUS
Chemical Name:
(2S,4S)-1-[(tert-butoxy)carbonyl]-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CAS Number:
2137081-66-2
Molecular Formula:
C12H18F3NO5
Molecular Weight:
313.2702
MDL Number:
MFCD31559222
IUPAC Name:
(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C12H18F3NO5/c1-10(2,3)21-9(19)16-6-11(20-4,12(13,14)15)5-7(16)8(17)18/h7H,5-6H2,1-4H3,(H,17,18)/t7-,11-/m0/s1
InChI Key:
UOEQFRLAPSPKFB-CPCISQLKSA-N
SMILES:
CO[C@@]1(CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C)C(F)(F)F
Properties
Complexity:
432  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
313.114g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
313.273g/mol
Monoisotopic Mass:
313.114g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Properties