CAS 1416134-49-0

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Chemistry

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Also known as: 1416134-49-0, Avibactam impurity 3, (2s,5r)-5-[(benzyloxy)amino]piperidine-2-carboxamide, (2s,5r)-5-[(phenylmethoxy)amino]-2-piperidinecarboxamide, (2s,5r)-5-(phenylmethoxyamino)piperidine-2-carboxamide, Trans-5-((benzyloxy)amino)piperidine-2-carboxamide

Molecular Formula

C₁₃H₁₉N₃O₂

Molecular Weight

249.31 g/mol

InChI Key

OWIVQKMLPQEEGV-NEPJUHHUSA-N

1 2D Structure

CAS 1416134-49-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide

2.1.2 InChI

InChI=1S/C13H19N3O2/c14-13(17)12-7-6-11(8-15-12)16-18-9-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2,(H2,14,17)/t11-,12+/m1/s1

2.1.3 InChI Key

OWIVQKMLPQEEGV-NEPJUHHUSA-N

2.1.4 Canonical SMILES

C1CC(NCC1NOCC2=CC=CC=C2)C(=O)N

2.1.5 Isomeric SMILES

C1C[C@H](NC[C@@H]1NOCC2=CC=CC=C2)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1416134-49-0

2. Avibactam Impurity 3

3. (2s,5r)-5-[(benzyloxy)amino]piperidine-2-carboxamide

4. (2s,5r)-5-[(phenylmethoxy)amino]-2-piperidinecarboxamide

5. (2s,5r)-5-(phenylmethoxyamino)piperidine-2-carboxamide

6. Trans-5-((benzyloxy)amino)piperidine-2-carboxamide

7. Schembl14244023

8. Dtxsid801199513

9. Amy30655

10. Cs-m3243

11. Mfcd29472345

12. Zinc144183797

13. Ac-29297

14. Cs-13237

15. F20854

16. Trans-5-(benzyloxyamino)piperidine-2-carboxamide

17. A885649

18. (2s,5r)-5-(benzyloxyamino)-piperidine-2-carboxylic Acid Amide

2.3 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₉N₃O₂
Molecular Weight	249.31 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	249.147726857 g/mol
Monoisotopic Mass	249.147726857 g/mol
Topological Polar Surface Area	76.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1