CAS 477600-71-8

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Also known as: 477600-71-8, (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine;(2r,3r)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid, Butanedioicacid,2,3-bis[(4-methylbenzoyl)oxy]-,(2r,3r)-,compd.with(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine(1:2), (2r,3r)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; bis((3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine), Bis[(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine] di-p-toluyl-l-tartrate, Mfcd22495378

Molecular Formula

C₄₈H₆₂N₄O₈

Molecular Weight

823.0 g/mol

InChI Key

WGDVABTUJQIMJG-BKIDXARTSA-N

1 2D Structure

CAS 477600-71-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

2.1.2 InChI

InChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*3-7,12,14-15H,8-11H2,1-2H3/t15-,16-;2*12-,14+/m111/s1

2.1.3 InChI Key

WGDVABTUJQIMJG-BKIDXARTSA-N

2.1.4 Canonical SMILES

CC1CCN(CC1NC)CC2=CC=CC=C2.CC1CCN(CC1NC)CC2=CC=CC=C2.CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O

2.1.5 Isomeric SMILES

C[C@@H]1CCN(C[C@@H]1NC)CC2=CC=CC=C2.C[C@@H]1CCN(C[C@@H]1NC)CC2=CC=CC=C2.CC1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 477600-71-8

2. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine;(2r,3r)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid

3. Butanedioicacid,2,3-bis[(4-methylbenzoyl)oxy]-,(2r,3r)-,compd.with(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine(1:2)

4. (2r,3r)-2,3-bis(4-methylbenzoyloxy)butanedioic Acid; Bis((3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine)

5. Bis[(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine] Di-p-toluyl-l-tartrate

6. Mfcd22495378

7. Schembl2148139

8. Ampd00106

9. Dtxsid20736793

10. Akos015999722

11. Am85781

12. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine Hemi((2r,3r)-2,3-bis((4-methylbenzoyl)oxy)succinate)

13. Ac-29294

14. Ds-17467

15. Cs-0006920

16. P13228

17. A847821

18. (1s,2s)-(-)-1,2-diaminocyclohexane-n,n-bis(2-diphenylphosphino-1-naphthoyl)

19. (2r,3r)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid--(3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine (1/2)

20. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine Hemi((2r,3r)-2,3-bis(4-methylbenzoyloxy)succinate)

21. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine((2r,3r)-2,3-bis((4-methylbenzoyl)oxy)succinate) (2:1)

22. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine((2r,3r)-2,3-bis((4-methylbenzoyl)oxy)succinate)(2:1)

23. Butanedioic Acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2r,3r)-, Compd. With(3r,4r)-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2)

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₆₂N₄O₈
Molecular Weight	823.0 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	15
Exact Mass	822.45676495 g/mol
Monoisotopic Mass	822.45676495 g/mol
Topological Polar Surface Area	158 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	732
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3