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887590-72-9 | 1-Pyrrolidinecarboxylicacid, 3-[[(3-bromophenyl)amino]methyl]-, 1,1-dimethylethyl ester
CAS No: 887590-72-9 Catalog No: AG004DEG MDL No:
Product Description
Catalog Number:
AG004DEG
Chemical Name:
1-Pyrrolidinecarboxylicacid, 3-[[(3-bromophenyl)amino]methyl]-, 1,1-dimethylethyl ester
CAS Number:
887590-72-9
Molecular Formula:
C16H23BrN2O2
Molecular Weight:
355.2700
IUPAC Name:
tert-butyl 3-[(3-bromoanilino)methyl]pyrrolidine-1-carboxylate
InChI:
InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-8-7-12(11-19)10-18-14-6-4-5-13(17)9-14/h4-6,9,12,18H,7-8,10-11H2,1-3H3
InChI Key:
WHNOXBVDCCNPLO-UHFFFAOYSA-N
SMILES:
Brc1cccc(c1)NCC1CCN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.094g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
355.276g/mol
Monoisotopic Mass:
354.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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