CAS 709031-45-8

1 2D Structure

CAS 709031-45-8

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 Formula	C₇H₁₄N₂O₄S
Molecular Weight	222.26 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	222.06742811 g/mol
Monoisotopic Mass	222.06742811 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	250
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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