CAS 1171080-45-7

Chemistry, 2 End Use API, 11 Related Intermediates

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Also known as: 1171080-45-7, Benzyl (2s,5r)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid, Benzyl (2s,5r)-5-[(benzyloxy)amino]piperidine-2-carboxylate ethanedioate, Benzyl (2s,5r)-5-((benzyloxy)amino)piperidine-2-carboxylate ethanedioate, Schembl15309424, Ex-a2293b

Molecular Formula

C₂₂H₂₆N₂O₇

Molecular Weight

430.5 g/mol

InChI Key

AMOSSTKBTVKFNW-VOMIJIAVSA-N

1 2D Structure

CAS 1171080-45-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H24N2O3.C2H2O4/c23-20(24-14-16-7-3-1-4-8-16)19-12-11-18(13-21-19)22-25-15-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-19,21-22H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1

2.1.3 InChI Key

AMOSSTKBTVKFNW-VOMIJIAVSA-N

2.1.4 Canonical SMILES

C1CC(NCC1NOCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3.C(=O)(C(=O)O)O

2.1.5 Isomeric SMILES

C1C[C@H](NC[C@@H]1NOCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1171080-45-7

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

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

4. Benzyl (2s,5r)-5-((benzyloxy)amino)piperidine-2-carboxylate Ethanedioate

5. Schembl15309424

6. Ex-a2293b

7. Amy19463

8. Cs-m3164

9. Wwb08045

10. Mfcd29472311

11. At10876

12. 2-piperidinecarboxylic Acid, 5-[(phenylmethoxy)amino]-, Phenylmethyl Ester, (2s,5r)-, Ethanedioate (1:1)

13. Ds-19729

14. (2s,5r)-benzyl5-((benzyloxy)amino)piperidine-2-carboxylateoxalate

15. (2s,5r)-benzyl 5-((benzyloxy)amino)piperidine-2-carboxylate Oxalate Ee

16. Benzyl (2s,5r)-5-((benzyloxy)amino)piperidine-2-carboxylate Oxalate

2.3 Create Date

2012-12-03

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₆N₂O₇
Molecular Weight	430.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	430.17400117 g/mol
Monoisotopic Mass	430.17400117 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	464
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

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Benzyl (2S,5R)-5-[(Benzyloxy)Amino]Piperidine-2- Carbox...

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CAS Number

1171080-45-7

End Use API

Relebactam

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