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1398609-80-7 | Spiro[azetidine-3,1'(3'H)-isobenzofuran]-1-carboxylic acid, 5'-bromo-, 1,1-dimethylethyl ester
CAS No: 1398609-80-7 Catalog No: AG001BR2 MDL No:MFCD22689962
Product Description
Catalog Number:
AG001BR2
Chemical Name:
Spiro[azetidine-3,1'(3'H)-isobenzofuran]-1-carboxylic acid, 5'-bromo-, 1,1-dimethylethyl ester
CAS Number:
1398609-80-7
Molecular Formula:
C15H18BrNO3
Molecular Weight:
340.2123
MDL Number:
MFCD22689962
IUPAC Name:
tert-butyl 6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
InChI:
InChI=1S/C15H18BrNO3/c1-14(2,3)20-13(18)17-8-15(9-17)12-5-4-11(16)6-10(12)7-19-15/h4-6H,7-9H2,1-3H3
InChI Key:
OKUKFGKSJZBSBP-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)COC12CN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.047g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.217g/mol
Monoisotopic Mass:
339.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
38.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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