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887591-12-0 | 1-Pyrrolidinecarboxylicacid, 3-[[[4-(trifluoromethyl)phenyl]amino]methyl]-, 1,1-dimethylethyl ester
CAS No: 887591-12-0 Catalog No: AG004DA1 MDL No:
Product Description
Catalog Number:
AG004DA1
Chemical Name:
1-Pyrrolidinecarboxylicacid, 3-[[[4-(trifluoromethyl)phenyl]amino]methyl]-, 1,1-dimethylethyl ester
CAS Number:
887591-12-0
Molecular Formula:
C17H23F3N2O2
Molecular Weight:
344.3719
IUPAC Name:
tert-butyl 3-[[4-(trifluoromethyl)anilino]methyl]pyrrolidine-1-carboxylate
InChI:
InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-8-12(11-22)10-21-14-6-4-13(5-7-14)17(18,19)20/h4-7,12,21H,8-11H2,1-3H3
InChI Key:
OIVXEIUEPLVSTB-UHFFFAOYSA-N
SMILES:
O=C(N1CCC(C1)CNc1ccc(cc1)C(F)(F)F)OC(C)(C)C
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.171g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
344.378g/mol
Monoisotopic Mass:
344.171g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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