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887589-82-4 | 1-Azetidinecarboxylicacid, 3-[[[(3-bromophenyl)methyl]amino]methyl]-, 1,1-dimethylethyl ester
CAS No: 887589-82-4 Catalog No: AG004DEQ MDL No:
Product Description
Catalog Number:
AG004DEQ
Chemical Name:
1-Azetidinecarboxylicacid, 3-[[[(3-bromophenyl)methyl]amino]methyl]-, 1,1-dimethylethyl ester
CAS Number:
887589-82-4
Molecular Formula:
C16H23BrN2O2
Molecular Weight:
355.2700
IUPAC Name:
tert-butyl 3-[[(3-bromophenyl)methylamino]methyl]azetidine-1-carboxylate
InChI:
InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-13(11-19)9-18-8-12-5-4-6-14(17)7-12/h4-7,13,18H,8-11H2,1-3H3
InChI Key:
XZGVIZZHWXTKAF-UHFFFAOYSA-N
SMILES:
Brc1cccc(c1)CNCC1CN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
351
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:
6
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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