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CAS 943516-54-9

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CHEMISTRY

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Also known as: 943516-54-9, Mfcd13176114, Schembl1569373, Dtxsid40712413, Cs-m1048, Akos006381588

Molecular Formula

C₇H₁₃N

Molecular Weight

111.18 g/mol

InChI Key

BGOMFPZIMJCRDV-UHFFFAOYSA-N

CAS 943516-54-9

1 2D Structure

CAS 943516-54-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6,6-dimethyl-3-azabicyclo[3.1.0]hexane

2.1.2 InChI

InChI=1S/C7H13N/c1-7(2)5-3-8-4-6(5)7/h5-6,8H,3-4H2,1-2H3

2.1.3 InChI Key

BGOMFPZIMJCRDV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(C2C1CNC2)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 943516-54-9

2. Mfcd13176114

3. Schembl1569373

4. Dtxsid40712413

5. Cs-m1048

6. Akos006381588

7. Sb20072

8. Ac-26249

9. Da-18259

10. Ds-17749

11. Sy033500

12. 6,6-dimethyl-3-azabicyclo-[3.1.0]hexane

13. Ft-0696412

14. En300-84156

15. P11584

16. 6,6-dimethyl-3-azabicyclo[3.1.0]hexane Boceprevir Key Intermediate

2.3 Create Date

2011-12-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃N
Molecular Weight	111.18 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	111.104799419 g/mol
Monoisotopic Mass	111.104799419 g/mol
Topological Polar Surface Area	12 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	106
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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