CAS 880468-89-3

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Also known as: 880468-89-3, Lacosamide impurity a, (r)-tert-butyl1-(benzylamino)-3-methoxy-1-oxopropan-2-ylcarbamate, Tert-butyl n-[(2r)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate, Tert-butyl [(2r)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate, Schembl43571

Molecular Formula

C₁₆H₂₄N₂O₄

Molecular Weight

308.37 g/mol

InChI Key

ZEWWJSJMNBJIKR-CYBMUJFWSA-N

1 2D Structure

CAS 880468-89-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)18-13(11-21-4)14(19)17-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)(H,18,20)/t13-/m1/s1

2.1.3 InChI Key

ZEWWJSJMNBJIKR-CYBMUJFWSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(COC)C(=O)NCC1=CC=CC=C1

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@H](COC)C(=O)NCC1=CC=CC=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 880468-89-3

2. Lacosamide Impurity A

3. (r)-tert-butyl1-(benzylamino)-3-methoxy-1-oxopropan-2-ylcarbamate

4. Tert-butyl N-[(2r)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate

5. Tert-butyl [(2r)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate

6. Schembl43571

7. Dtxsid40673136

8. Cx1019

9. Mfcd16620517

10. Zinc59581651

11. Akos016000250

12. Ds-0941

13. Ac-25781

14. Am808178

15. Carbamic Acid, N-[(1r)-1-(methoxymethyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]-, 1,1-dimethylethyl Ester

16. Cs-0006747

17. J3.516.931h

18. 468b893

19. N-benzyl-nalpha-(tert-butyloxycarbonyl)-o-methyl-d-serinamide

20. Tert-butyl N-[(1r)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamate

2.3 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₄N₂O₄
Molecular Weight	308.37 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	308.17360725 g/mol
Monoisotopic Mass	308.17360725 g/mol
Topological Polar Surface Area	76.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	360
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1