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1630906-57-8 | 8-Azabicyclo[3.2.1]octane-3-acetic acid, 6,6-difluoro-8-(phenylmethyl)-, methyl ester
CAS No: 1630906-57-8 Catalog No: AG001TQA MDL No:MFCD28166356
Product Description
Catalog Number:
AG001TQA
Chemical Name:
8-Azabicyclo[3.2.1]octane-3-acetic acid, 6,6-difluoro-8-(phenylmethyl)-, methyl ester
CAS Number:
1630906-57-8
Molecular Formula:
C17H21F2NO2
Molecular Weight:
309.3509
MDL Number:
MFCD28166356
IUPAC Name:
methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
InChI:
InChI=1S/C17H21F2NO2/c1-22-16(21)9-13-7-14-10-17(18,19)15(8-13)20(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
InChI Key:
XXNYMPPUQFEXAY-UHFFFAOYSA-N
SMILES:
COC(=O)CC1CC2CC(C(C1)N2Cc1ccccc1)(F)F
Properties
Complexity:
410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.154g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.357g/mol
Monoisotopic Mass:
309.154g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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