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127648-29-7 | 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-(2-propen-1-yl)-, methyl ester, (1R,2S,3S,5S)-
CAS No: 127648-29-7 Catalog No: AG000X8S MDL No:
Product Description
Catalog Number:
AG000X8S
Chemical Name:
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-(2-propen-1-yl)-, methyl ester, (1R,2S,3S,5S)-
CAS Number:
127648-29-7
Molecular Formula:
C18H22FNO2
Molecular Weight:
303.3712
IUPAC Name:
methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
InChI:
InChI=1S/C18H22FNO2/c1-3-10-20-14-8-9-16(20)17(18(21)22-2)15(11-14)12-4-6-13(19)7-5-12/h3-7,14-17H,1,8-11H2,2H3/t14-,15+,16+,17-/m0/s1
InChI Key:
BNBZBLRBYOEGLO-HZMVEIRTSA-N
SMILES:
C=CCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)F)C(=O)OC
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
303.163g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.377g/mol
Monoisotopic Mass:
303.163g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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