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887590-81-0 | 1-Pyrrolidinecarboxylicacid, 3-[[[(3-bromophenyl)methyl]amino]methyl]-, 1,1-dimethylethyl ester
CAS No: 887590-81-0 Catalog No: AG004DEF MDL No:
Product Description
Catalog Number:
AG004DEF
Chemical Name:
1-Pyrrolidinecarboxylicacid, 3-[[[(3-bromophenyl)methyl]amino]methyl]-, 1,1-dimethylethyl ester
CAS Number:
887590-81-0
Molecular Formula:
C17H25BrN2O2
Molecular Weight:
369.2966
IUPAC Name:
tert-butyl 3-[[(3-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
InChI:
InChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-8-7-14(12-20)11-19-10-13-5-4-6-15(18)9-13/h4-6,9,14,19H,7-8,10-12H2,1-3H3
InChI Key:
SUGRDCYKGDSWBM-UHFFFAOYSA-N
SMILES:
Brc1cccc(c1)CNCC1CCN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.11g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
369.303g/mol
Monoisotopic Mass:
368.11g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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