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1283107-76-5 | 3-Pyrrolidinecarboxylic acid, 1-(phenylmethyl)-4-(trifluoromethyl)-, ethyl ester, (3R,4R)-
CAS No: 1283107-76-5 Catalog No: AG000XY9 MDL No:
Product Description
Catalog Number:
AG000XY9
Chemical Name:
3-Pyrrolidinecarboxylic acid, 1-(phenylmethyl)-4-(trifluoromethyl)-, ethyl ester, (3R,4R)-
CAS Number:
1283107-76-5
Molecular Formula:
C15H18F3NO2
Molecular Weight:
301.3041
IUPAC Name:
ethyl (3R,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
InChI:
InChI=1S/C15H18F3NO2/c1-2-21-14(20)12-9-19(10-13(12)15(16,17)18)8-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m0/s1
InChI Key:
SJIVVBIUXVKZDK-STQMWFEESA-N
SMILES:
CCOC(=O)[C@H]1CN(C[C@@H]1C(F)(F)F)Cc1ccccc1
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
301.129g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.309g/mol
Monoisotopic Mass:
301.129g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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