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79703-02-9 | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-bromo-3,3-dimethyl-7-oxo-, 4-oxide, (2S,5R,6S)-
CAS No: 79703-02-9 Catalog No: AG005IMD MDL No:
Product Description
Catalog Number:
AG005IMD
Chemical Name:
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-bromo-3,3-dimethyl-7-oxo-, 4-oxide, (2S,5R,6S)-
CAS Number:
79703-02-9
Molecular Formula:
C8H10BrNO4S
Molecular Weight:
296.1383
IUPAC Name:
(2S,5R,6S)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI:
InChI=1S/C8H10BrNO4S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)15(8)14/h3-4,6H,1-2H3,(H,12,13)/t3-,4-,6+,15?/m0/s1
InChI Key:
LNXWCZHUJOCCBY-AMVCQHSUSA-N
SMILES:
OC(=O)[C@@H]1N2C(=O)[C@@H]([C@H]2S(=O)C1(C)C)Br
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
294.951g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
296.135g/mol
Monoisotopic Mass:
294.951g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
93.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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