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1171080-45-7 | 2-Piperidinecarboxylic acid, 5-[(phenylmethoxy)amino]-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1)
CAS No: 1171080-45-7 Catalog No: AG000DQ9 MDL No:
Product Description
Catalog Number:
AG000DQ9
Chemical Name:
2-Piperidinecarboxylic acid, 5-[(phenylmethoxy)amino]-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1)
CAS Number:
1171080-45-7
Molecular Formula:
C22H26N2O7
Molecular Weight:
430.4510
IUPAC Name:
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
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
InChI Key:
AMOSSTKBTVKFNW-VOMIJIAVSA-N
SMILES:
O=C([C@@H]1CC[C@H](CN1)NOCc1ccccc1)OCc1ccccc1.OC(=O)C(=O)O
EC Number:
810-636-8
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
430.174g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
430.457g/mol
Monoisotopic Mass:
430.174g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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