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1250994-64-9 | 3,7-Diazabicyclo[4.2.0]octane-3-carboxylic acid, 1-methyl-, 1,1-dimethylethyl ester, (1R,6S)-rel-
CAS No: 1250994-64-9 Catalog No: AG000N54 MDL No:MFCD17016516
Product Description
Catalog Number:
AG000N54
Chemical Name:
3,7-Diazabicyclo[4.2.0]octane-3-carboxylic acid, 1-methyl-, 1,1-dimethylethyl ester, (1R,6S)-rel-
CAS Number:
1250994-64-9
Molecular Formula:
C12H22N2O2
Molecular Weight:
226.3153
MDL Number:
MFCD17016516
IUPAC Name:
tert-butyl (1R,6S)-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate
InChI:
InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-6-5-9-12(4,8-14)7-13-9/h9,13H,5-8H2,1-4H3/t9-,12+/m0/s1
InChI Key:
RKITXPQOOVWRNA-JOYOIKCWSA-N
SMILES:
O=C(N1CC[C@H]2[C@](C1)(C)CN2)OC(C)(C)C
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
226.168g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.32g/mol
Monoisotopic Mass:
226.168g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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