CAS 2901-44-2

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Also known as: 2901-44-2, Trans-4-acetamidocyclohexaneacetic acid, Nsc175383, 2-((1r,4r)-4-acetamidocyclohexyl)acetic acid, 2-[(1r,4r)-4-acetamidocyclohexyl]acetic acid, 90978-94-2

Molecular Formula

C₁₀H₁₇NO₃

Molecular Weight

199.25 g/mol

InChI Key

WFVBDJQHTIBXHZ-UHFFFAOYSA-N

1 2D Structure

CAS 2901-44-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-acetamidocyclohexyl)acetic acid

2.1.2 InChI

InChI=1S/C10H17NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h8-9H,2-6H2,1H3,(H,11,12)(H,13,14)

2.1.3 InChI Key

WFVBDJQHTIBXHZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1CCC(CC1)CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2901-44-2

2. Trans-4-acetamidocyclohexaneacetic Acid

3. Nsc175383

4. 2-((1r,4r)-4-acetamidocyclohexyl)acetic Acid

5. 2-[(1r,4r)-4-acetamidocyclohexyl]acetic Acid

6. 90978-94-2

7. 4-(acetylamino)cyclohexaneacetic Acid

8. Starbld0042284

9. Schembl6417467

10. Schembl6417470

11. Schembl15788648

12. Schembl20672220

13. Dtxsid50951619

14. Caa90144

15. Cs-m1345

16. Nsc175382

17. Akos040814894

18. Nsc-175382

19. Nsc-175383

20. Ft-0726265

21. 2-[(1s,4s)-4-acetamidocyclohexyl]acetic Acid

22. D77418

23. Trans-2-(4-(acetylamino)cyclohexyl)acetic Acid

24. En300-8620244

25. En300-8637221

26. En300-23330755

27. {4-[(1-hydroxyethylidene)amino]cyclohexyl}acetic Acid

28. F2147-8806

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₇NO₃
Molecular Weight	199.25 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	66.4
Heavy Atom Count	14
Formal Charge	0
Complexity	219
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1