(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 51528
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(16)12-5-4-7(13)6-8(12)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,14,15)/t7-,8+/m1/s1
• InChIKey: GCAZZUFIDGXTDA-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: CIS-4-hydroxy-piperidine-1,2-dicarboxylic acid 1-tert-butyl ester; (2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypiperidine-2-carboxylic acid; (2S,4R)-4-Hydroxypiperidine-2-carboxylic acid, N-BOC protected 95+%; (2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxyhexahydro-2-pyridinecarboxylic acid; (2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypiperidine-2-carboxylic acid

Database IDs

• CAS Number: 955016-25-8; 175671-49-5
• MDL Number: MFCD04112667; MFCD10688305
• PubChem SID: 162056291
• PubChem CID: 2755980

CALCULATED PROPERTIES

• Acid pKa: 3.8970623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5102131
• LogD (pH = 7.4): -3.1167927
• Log P: 0.09831378
• Molar Refractivity: 59.2427 cm^3
• Polarizability: 23.436245 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >163°C(dec); >163(dec.)°C; dec > 163 °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%