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1227844-93-0 | 1,3-Pyrrolidinedicarboxylic acid, 4-[4-(trifluoromethyl)phenyl]-, 1-(1,1-dimethylethyl) ester, (3R,4S)-
CAS No: 1227844-93-0 Catalog No: AG000JGO MDL No:
Product Description
Catalog Number:
AG000JGO
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-[4-(trifluoromethyl)phenyl]-, 1-(1,1-dimethylethyl) ester, (3R,4S)-
CAS Number:
1227844-93-0
Molecular Formula:
C17H19F3NO4-
Molecular Weight:
358.3323
IUPAC Name:
(3R,4S)-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+/m1/s1
InChI Key:
QCXSJRUEERTHEK-OLZOCXBDSA-N
SMILES:
[O-]C(=O)[C@H]1CN(C[C@@H]1c1ccc(cc1)C(F)(F)F)C(=O)OC(C)(C)C
Properties
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
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