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885276-28-8 | 1-Azetidinecarboxylicacid, 3-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-,1,1-dimethylethyl ester
CAS No: 885276-28-8 Catalog No: AG0047EE MDL No:MFCD04115181
Product Description
Catalog Number:
AG0047EE
Chemical Name:
1-Azetidinecarboxylicacid, 3-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-,1,1-dimethylethyl ester
CAS Number:
885276-28-8
Molecular Formula:
C22H25FN4O2
Molecular Weight:
396.4579
MDL Number:
MFCD04115181
IUPAC Name:
tert-butyl 3-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]azetidine-1-carboxylate
InChI:
InChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)26-13-17(14-26)24-20-25-18-6-4-5-7-19(18)27(20)12-15-8-10-16(23)11-9-15/h4-11,17H,12-14H2,1-3H3,(H,24,25)
InChI Key:
HQRLGBJTGDDZBM-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)Cn1c(NC2CN(C2)C(=O)OC(C)(C)C)nc2c1cccc2
Properties
Complexity:
570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.196g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
396.466g/mol
Monoisotopic Mass:
396.196g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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