Benzyl (2S,5R)-5-((benzyloxy)amino)piperidine-2-carboxylate oxalate

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

Hazards

Danger

H318 Causes serious eye damage100% of notifiers
H411 Toxic to aquatic life with long lasting effects25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P273, P280, P305+P354+P338, P317, P391, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

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

Work with Benzyl (2S,5R)-5-((benzyloxy)amino)piperidine-2-carboxylate oxalate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ethanedioic acid hydrate (1:2)6153-56-6Hydrate Oxalic acid144-62-7Free acid Copper oxalate814-91-5Salt Ferric ammonium oxalate14221-47-7Salt Iron(II) oxalate516-03-0Salt Silver oxalate533-51-7Salt Potassium hydrogenoxalate127-95-7Salt Tin(II) oxalate814-94-8Salt Sodium oxalate62-76-0Salt Caesium oxalate1068-63-9Salt Lead(II) oxalate814-93-7Salt Lithium oxalate553-91-3Salt

Similar compounds

(2S,5R)-5-((Benzyloxy)amino)piperidine-2-carboxamide1416134-49-061 % similar H-Hyp-obzl hcl62147-27-752 % similar L-Proline benzyl ester hydrochloride16652-71-451 % similar H-D-Pro-obzl hcl53843-90-651 % similar Cbz-L-glutamic acid 1-benzyl ester3705-42-847 % similar Z-D-Glu-OBzl65706-99-247 % similar Benzyl (2S)-4-oxoazetidine-2-carboxylate72776-05-746 % similar Z-Asp-obzl4779-31-146 % 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

PubChem CAS Common Chemistry NIST WebBook