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127279-73-6 | 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-methyl-3-(4-nitrophenyl)-, methyl ester, (1R,2S,3S,5S)-rel-
CAS No: 127279-73-6 Catalog No: AG000WW0 MDL No:
Product Description
Catalog Number:
AG000WW0
Chemical Name:
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-methyl-3-(4-nitrophenyl)-, methyl ester, (1R,2S,3S,5S)-rel-
CAS Number:
127279-73-6
Molecular Formula:
C16H20N2O4
Molecular Weight:
304.3410
IUPAC Name:
methyl (1R,2S,3S,5S)-8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
InChI:
InChI=1S/C16H20N2O4/c1-17-12-7-8-14(17)15(16(19)22-2)13(9-12)10-3-5-11(6-4-10)18(20)21/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChI Key:
JWBRJGZNZCKAEB-YJNKXOJESA-N
SMILES:
COC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
304.142g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
304.346g/mol
Monoisotopic Mass:
304.142g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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