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2068138-20-3 | 3,6-Diazabicyclo[3.2.0]heptane, 6-methyl-, (1S,5R)-, 2,2,2-trifluoroacetate (1:2)
CAS No: 2068138-20-3 Catalog No: AG002IPD MDL No:
Product Description
Catalog Number:
AG002IPD
Chemical Name:
3,6-Diazabicyclo[3.2.0]heptane, 6-methyl-, (1S,5R)-, 2,2,2-trifluoroacetate (1:2)
CAS Number:
2068138-20-3
Molecular Formula:
C10H14F6N2O4
Molecular Weight:
340.2196
IUPAC Name:
(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C6H12N2.2C2HF3O2/c1-8-4-5-2-7-3-6(5)8;2*3-2(4,5)1(6)7/h5-7H,2-4H2,1H3;2*(H,6,7)/t5-,6-;;/m0../s1
InChI Key:
RVYFZXHWFYQQDK-USPAICOZSA-N
SMILES:
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CN1C[C@H]2[C@@H]1CNC2
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
340.086g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
340.222g/mol
Monoisotopic Mass:
340.086g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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