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1260893-12-6 | 1-Pyrrolidinecarboxylic acid, 3-(hydroxymethyl)-4-methyl-3-(trifluoromethyl)-, 1,1-dimethylethyl ester
CAS No: 1260893-12-6 Catalog No: AG000RJN MDL No:
Product Description
Catalog Number:
AG000RJN
Chemical Name:
1-Pyrrolidinecarboxylic acid, 3-(hydroxymethyl)-4-methyl-3-(trifluoromethyl)-, 1,1-dimethylethyl ester
CAS Number:
1260893-12-6
Molecular Formula:
C12H20F3NO3
Molecular Weight:
283.2873
IUPAC Name:
tert-butyl 3-(hydroxymethyl)-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
InChI:
InChI=1S/C12H20F3NO3/c1-8-5-16(9(18)19-10(2,3)4)6-11(8,7-17)12(13,14)15/h8,17H,5-7H2,1-4H3
InChI Key:
FBQUQPVPPZVZIW-UHFFFAOYSA-N
SMILES:
OCC1(CN(CC1C)C(=O)OC(C)(C)C)C(F)(F)F
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.14g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
283.291g/mol
Monoisotopic Mass:
283.14g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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