CAS 361440-69-9

1 2D Structure

CAS 361440-69-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

2.1.2 InChI

InChI=1S/C6H10N2O.C2HF3O2/c7-6(9)5-2-3-1-4(3)8-5;3-2(4,5)1(6)7/h3-5,8H,1-2H2,(H2,7,9);(H,6,7)/t3-,4-,5-;/m0./s1

2.1.3 InChI Key

ANTLFTRMIBAQHA-SHLRHQAISA-N

2.1.4 Canonical SMILES

C1C2C1NC(C2)C(=O)N.C(=O)(C(F)(F)F)O

2.1.5 Isomeric SMILES

C1[C@@H]2[C@H]1N[C@@H](C2)C(=O)N.C(=O)(C(F)(F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 361440-69-9

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

3. Saxagliptin N-3

4. Dtxsid60855972

5. Mfcd13151932

6. (1s,3s,5s)-2-azabicyclo[3.1.0]hexane-3-carboxamide2,2,2-trifluoroacetate

7. (1s,3s,5s)-2-azabicyclo[3.1.0]hexane-3-carboxamide,2,2,2-trifluoroacetic Acid

8. Db-126233

9. Cs-0186033

10. D82603

11. A913572

12. Trifluoroacetic Acid--(1s,3s,5s)-2-azabicyclo[3.1.0]hexane-3-carboxamide (1/1)

2.3 Create Date

2013-05-31

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₁F₃N₂O₃
Molecular Weight	240.18 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	240.07217670 g/mol
Monoisotopic Mass	240.07217670 g/mol
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	241
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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