methyl (3R,4R)-1-hydroxy-2,2,6,6-tetramethyl-4-{[(1S)-1-phenylethyl]amino}piperidine-3-carboxylate hydrochloride

• ChemBase ID: 176520
• Molecular Formular: C19H31ClN2O3
• Molecular Mass: 370.91404
• Monoisotopic Mass: 370.20232054
• SMILES: N1(C(C[C@H]([C@H](C1(C)C)C(=O)OC)N[C@@H](C)c1ccccc1)(C)C)O.Cl
• Canonical SMILES: COC(=O)[C@@H]1[C@H](N[C@H](c2ccccc2)C)CC(N(C1(C)C)O)(C)C.Cl
• InChI: InChI=1S/C19H30N2O3.ClH/c1-13(14-10-8-7-9-11-14)20-15-12-18(2,3)21(23)19(4,5)16(15)17(22)24-6;/h7-11,13,15-16,20,23H,12H2,1-6H3;1H/t13-,15+,16-;/m0./s1
• InChIKey: FOHUOKJIBZVFNV-KXUOJWSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,4R)-1-hydroxy-2,2,6,6-tetramethyl-4-{[(1S)-1-phenylethyl]amino}piperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl (3R,4R)-1-hydroxy-2,2,6,6-tetramethyl-4-{[(1S)-1-phenylethyl]amino}piperidine-3-carboxylate hydrochloride
• Synonyms: (3R,4R)-4-[(1S)-Phenylethylamino-3-methoxycarbonyl]-2,2,6,6-tetramethylpiperidine-1-oxyl Hydrochloride; (3R,4R)-3-(Methoxycarbonyl)-2,2,6,6-tetramethyl-4-[[(1S)-1-phenylethyl]amino]-1-piperidinyloxy Hydrochloride

Database IDs

• CAS Number: 583827-08-1
• PubChem SID: 164232430
• PubChem CID: 71751600

CALCULATED PROPERTIES

• Acid pKa: 14.736892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7725052
• LogD (pH = 7.4): 0.49654314
• Log P: 2.357631
• Molar Refractivity: 94.5044 cm^3
• Polarizability: 37.974083 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Orange Crystalline Solid