1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(methylamino)pyridin-3-yl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

2.1.2 InChI

InChI=1S/C15H23N3O4/c1-15(2,3)22-14(20)18(5)9-12(19)21-10-11-7-6-8-17-13(11)16-4/h6-8H,9-10H2,1-5H3,(H,16,17)

2.1.3 InChI Key

SREJHHORJXVQGX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N(C)CC(=O)OCC1=C(N=CC=C1)NC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1180002-01-0

2. [2-(methylamino)-3-pyridyl]methyl 2-[boc(methyl)amino]acetate

3. Mfcd29036978

4. (2-(methylamino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)(methyl) Amino)acetate

5. [2-(methylamino)pyridin-3-yl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

6. Glycine, N-[(1,1-dimethylethoxy)carbonyl]-n-methyl-, [2-(methylamino)-3-pyridinyl]methyl Ester

7. 2-(methylamino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)(methyl)amino)acetate

8. N-[(1,1-dimethylethoxy)carbonyl]-n-methylglycine [2-(methylamino)-3-pyridinyl]methyl Ester

9. N-((1,1-dimethylethoxy)carbonyl)-n-methylglycine (2-(methylamino)-3-pyridinyl)methyl Ester

10. Schembl22905989

11. Dtxsid401122156

12. Bcp15294

13. Cs-m3195

14. Zinc299754577

15. Ac-29740

16. Ds-19250

17. Sy226331

18. Db-115697

19. A898973

20. (2-(methylamino)pyridin-3-yl)methyl N-(tert-butoxycarbonyl)-n-methylglycinat

21. (2-(methylamino)pyridin-3-yl)methyl2-((tert-butoxycarbonyl)(methyl)amino)acetate

2.3 Create Date

2016-03-02

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₃N₃O₄
Molecular Weight	309.36 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	309.16885622 g/mol
Monoisotopic Mass	309.16885622 g/mol
Topological Polar Surface Area	80.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	382
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

CAS 1180002-01-0