2-Piperidinecarboxylic acid, 5-[(phenylmethoxy)amino]-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1)

C₂₂H₂₆N₂O₇CAS 1171080-45-7430.46 g/mol

Open in Covalent MOL file

Carboxylic acid Ester Secondary amine

Properties

Molecular formula: C₂₂H₂₆N₂O₇
Molar mass: 430.46 g/mol
Exact mass: 430.1740 Da
logP: 1.73Crippen estimate
Polar surface area: 134.2 Å²
H-bond donors / acceptors: 4 / 7
Rotatable bonds: 7
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

1171080-45-7

SMILES

O=C(O)C(=O)O.O=C(OCc1ccccc1)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1

InChIKey

AMOSSTKBTVKFNW-VOMIJIAVSA-N

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

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Work with 2-Piperidinecarboxylic acid, 5-[(phenylmethoxy)amino]-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(2S,5R)-5-[(Phenylmethoxy)amino]-2-piperidinecarboxamide1416134-49-061 % similar L-Proline benzyl ester hydrochloride16652-71-451 % similar Phenylmethyl (2S,3as,6as)-octahydrocyclopenta[B]pyrrole-2-carboxylate93779-31-844 % similar 1-(Phenylmethyl) 2-phenylpropanedioate25774-02-143 % similar Fmoc-glu-obzl122350-52-142 % similar L-Glutamic acid alpha-benzyl ester13030-09-642 % similar Benzyl isobutyrate103-28-642 % similar (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid benzyl ester hydrochloride87269-87-242 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(S)-3-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine L-tartrate134002-26-9

Elsewhere

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