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CAS 1171080-45-7
PharmaCompass
CAS 1171080-45-7
Also known as: (2s,5r)-benzyl 5-((benzyloxy)amino)piperidine-2-carboxylate oxalate, 1171080-45-7, Schembl15309424, Molport-044-560-971, Cs-m3164, Ks-00000u1g
Molecular Formula
C22H26N2O7
Molecular Weight
430.457  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. (2s,5r)-benzyl 5-((benzyloxy)amino)piperidine-2-carboxylate Oxalate

2. 1171080-45-7

3. Schembl15309424

4. Molport-044-560-971

5. Cs-m3164

6. Ks-00000u1g

7. Akos030524181

8. Ds-19729

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

10. 2-piperidinecarboxylic Acid, 5-[(phenylmethoxy)amino]-, Phenylmethyl Ester, 2s,5r)- Ethanedioate

2.3 Create Date
2012-12-03
3 Chemical and Physical Properties
Molecular Weight 430.457 g/mol
Molecular Formula C22H26N2O7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass430.174 g/mol
Monoisotopic Mass430.174 g/mol
Topological Polar Surface Area134 A^2
Heavy Atom Count31
Formal Charge0
Complexity464
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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