CAS 1416134-48-9

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Also known as: 1416134-48-9, Avibactam impurity 9, Avibactam int 1, Ethyl (2s,5r)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid, (2s,5r)-5-[(phenylmethoxy)amino]-2-piperidinecarboxylic acid ethyl ester ethanedioate, (2s,5r)-5-((phenylmethoxy)amino)-2-piperidinecarboxylic acid ethyl ester ethanedioate

Molecular Formula

C₁₇H₂₄N₂O₇

Molecular Weight

368.4 g/mol

InChI Key

PYUXATUBICTSNB-DFQHDRSWSA-N

1 2D Structure

CAS 1416134-48-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid

2.1.2 InChI

InChI=1S/C15H22N2O3.C2H2O4/c1-2-19-15(18)14-9-8-13(10-16-14)17-20-11-12-6-4-3-5-7-12;3-1(4)2(5)6/h3-7,13-14,16-17H,2,8-11H2,1H3;(H,3,4)(H,5,6)/t13-,14+;/m1./s1

2.1.3 InChI Key

PYUXATUBICTSNB-DFQHDRSWSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1CCC(CN1)NOCC2=CC=CC=C2.C(=O)(C(=O)O)O

2.1.5 Isomeric SMILES

CCOC(=O)[C@@H]1CC[C@H](CN1)NOCC2=CC=CC=C2.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1416134-48-9

2. Avibactam Impurity 9

3. Avibactam Int 1

4. Ethyl (2s,5r)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic Acid

5. (2s,5r)-5-[(phenylmethoxy)amino]-2-piperidinecarboxylic Acid Ethyl Ester Ethanedioate

6. (2s,5r)-5-((phenylmethoxy)amino)-2-piperidinecarboxylic Acid Ethyl Ester Ethanedioate

7. (2s,5r)-5-methyl-5-[(benzyloxy)amino]piperidine-2-carboxylate Ethanedioate

8. Amy9259

9. Cs-m3476

10. Mfcd29918783

11. Akos027327324

12. Ethyl (2s,5r)-5-[(benzyloxy)amino]piperidine-2-carboxylate Ethanedioate

13. Ac-29296

14. Ds-11356

15. A858353

16. (2s,5r)-ethyl5-((benzyloxy)amino)piperidine-2-carboxylateoxalate

17. (2s,5r)-5-[(phenylmethoxy)amino]-2-piperidinecarboxylic Acid Ethyl Ester Ethanedioate;(2s,5r)-ethyl 5-((benzyloxy)amino)piperidine-2-carboxylate Oxalate

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₄N₂O₇
Molecular Weight	368.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	368.15835111 g/mol
Monoisotopic Mass	368.15835111 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	364
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	2