(2S,4S)-1-[(tert-butoxy)carbonyl]-4-hydroxy-2-methylpiperidine-2-carboxylic acid

• ChemBase ID: 52586
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: N1([C@@](C[C@H](CC1)O)(C(=O)O)C)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@H]1CCN([C@](C1)(C)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-11(2,3)18-10(17)13-6-5-8(14)7-12(13,4)9(15)16/h8,14H,5-7H2,1-4H3,(H,15,16)/t8-,12-/m0/s1
• InChIKey: PARCSVRVCHORHW-UFBFGSQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-hydroxy-2-methylpiperidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-hydroxy-2-methylpiperidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-tert-Butyl 2-methyl-4-hydroxypiperidine-1,2-dicarboxylate

Database IDs

• CAS Number: 254882-14-9
• MDL Number: MFCD12404984
• PubChem SID: 162057349
• PubChem CID: 49757936

CALCULATED PROPERTIES

• Acid pKa: 3.9179282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0573399
• LogD (pH = 7.4): -2.673157
• Log P: 0.53107965
• Molar Refractivity: 63.956 cm^3
• Polarizability: 25.256908 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%