AG006DBC

955137-85-6 | Boc-(+/-)-trans-4-(4-trifluoromethyl-phenyl)-pyrrolidine-3-carboxylic acid

AG006DBC

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CAS Number	955137-85-6
Catalog Number	AG006DBC(AGN-PC-0WA24P)
Chemical Name	Boc-(+/-)-trans-4-(4-trifluoromethyl-phenyl)-pyrrolidine-3-carboxylic acid
IUPAC Name	(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
InChI	InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-12(13(9-21)14(22)23)10-4-6-11(7-5-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
InChI Key	QCXSJRUEERTHEK-QWHCGFSZSA-N
MDL Number	MFCD02089478
Molecular Formula	C17H20F3NO4
Molecular Weight	359.3402
SMILES	O=C([C@@H]1CN(C(OC(C)(C)C)=O)C[C@H]1C2=CC=C(C(F)(F)F)C=C2)O
Synonyms	955137-85-6, (3S,4R)-1-(tert-butoxycarbonyl)-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid, Trans-1-Boc-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid, (+/-)-trans-N-Boc-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, BOC-(+/-)-TRANS-4-(4-TRIFLUOROMETHYL-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID, (3S,4R)-1-(tert-Butoxycarbonyl)-4-(4-(trifluoromethyl)-phenyl)pyrrolidine-3-carboxylic acid, (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, trans-1-Boc-4-(4-trifluoromethylphenyl)-pyrrolidine-3-carboxylic acid, AC1Q1MVJ, AC1Q1MVK, AC1MC6F8, SCHEMBL13364970, CTK5H7788, DTXSID30376088, ZINC4241677, ANW-54308, MFCD02089478, (3S,4R)-1-N-Boc-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, AKOS015841267, AKOS015900203, CB-3737, SB10323, AJ-49479, PS-12694, SC-25135, AX8215919, DB-000727, TC-062892, AM20041464, FT-0772823, (3S,4R)-1-(tert-butoxycarbonyl)-4-(4-(trifluoromet, I14-10453, Boc-(+/-)-trans-4-(4-trifluoromethyl-phenyl)-pyrrolidine-3-carboxylicacid, (3S,4R)-1-tert-butoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, BOC-()-TRANS-4-(4-TRIFLUOROMETHYLPHENYL)PYRROLIDINE-3-CARBOXYLIC ACD, BOC-(+/-)-TRANS-4-(4-TRIFLUOROMETHYLPHENYL)PYRROLIDINE-3-CARBOXYLIC ACD, ( inverted exclamation markA)-trans-N-Boc-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, (3S,4R)-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-[4-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxylic acid, CID2762157, A15935, 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic Acid,

Complexity	507
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	359.134g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	359.345g/mol
Monoisotopic Mass	359.134g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	66.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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