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1363594-80-2 | 3-Pyrrolidinecarboxylic acid, 4-[4-(trifluoromethyl)phenyl]-, (3R,4S)-rel-
CAS No: 1363594-80-2 Catalog No: AG0011RT MDL No:
Product Description
Catalog Number:
AG0011RT
Chemical Name:
3-Pyrrolidinecarboxylic acid, 4-[4-(trifluoromethyl)phenyl]-, (3R,4S)-rel-
CAS Number:
1363594-80-2
Molecular Formula:
C12H12F3NO2
Molecular Weight:
259.2244
IUPAC Name:
(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C12H12F3NO2/c13-12(14,15)8-3-1-7(2-4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m1/s1
InChI Key:
MFKDNBMRBWNZTH-ZJUUUORDSA-N
SMILES:
OC(=O)[C@H]1CNC[C@@H]1c1ccc(cc1)C(F)(F)F
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
259.082g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
259.228g/mol
Monoisotopic Mass:
259.082g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
49.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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