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2D Structure
Also known as: 709031-45-8, (1s,3s,5s)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanesulfonic acid, 2-azabicyclo[3.1.0]hexane-3-carboxamide, (1s,3s,5s)-,monomethanesulfonate, Schembl16653161, Dtxsid90467729, Bcp21262
Molecular Formula
C7H14N2O4S
Molecular Weight
222.26  g/mol
InChI Key
WPIYZQBALIBMAA-SHLRHQAISA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanesulfonic acid
2.1.2 InChI
InChI=1S/C6H10N2O.CH4O3S/c7-6(9)5-2-3-1-4(3)8-5;1-5(2,3)4/h3-5,8H,1-2H2,(H2,7,9);1H3,(H,2,3,4)/t3-,4-,5-;/m0./s1
2.1.3 InChI Key
WPIYZQBALIBMAA-SHLRHQAISA-N
2.1.4 Canonical SMILES
CS(=O)(=O)O.C1C2C1NC(C2)C(=O)N
2.1.5 Isomeric SMILES
CS(=O)(=O)O.C1[C@@H]2[C@H]1N[C@@H](C2)C(=O)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 709031-45-8

2. (1s,3s,5s)-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanesulfonic Acid

3. 2-azabicyclo[3.1.0]hexane-3-carboxamide, (1s,3s,5s)-,monomethanesulfonate

4. Schembl16653161

5. Dtxsid90467729

6. Bcp21262

7. Akos016013245

8. Ac-26982

9. (1s,3s,5s)-2-azabicyclo[3.1.0]hexane-3-carboxamidemethanesulfonate

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 222.26 g/mol
Molecular Formula C7H14N2O4S
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass222.06742811 g/mol
Monoisotopic Mass222.06742811 g/mol
Topological Polar Surface Area118 Ų
Heavy Atom Count14
Formal Charge0
Complexity250
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2