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1260761-15-6 | 1,3-Pyrrolidinedicarboxylic acid, 4-methyl-4-(trifluoromethyl)-, 1-(1,1-dimethylethyl) ester
CAS No: 1260761-15-6 Catalog No: AG000R47 MDL No:
Product Description
Catalog Number:
AG000R47
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-methyl-4-(trifluoromethyl)-, 1-(1,1-dimethylethyl) ester
CAS Number:
1260761-15-6
Molecular Formula:
C12H17F3NO4-
Molecular Weight:
296.2629
IUPAC Name:
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C12H18F3NO4/c1-10(2,3)20-9(19)16-5-7(8(17)18)11(4,6-16)12(13,14)15/h7H,5-6H2,1-4H3,(H,17,18)
InChI Key:
VJHZYPGXOSVREB-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1CN(CC1(C)C(F)(F)F)C(=O)OC(C)(C)C
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.119g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
297.274g/mol
Monoisotopic Mass:
297.119g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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