1-tert-butyl 2-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate

• ChemBase ID: 51778
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C[C@@H](CC1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h8-9,14H,5-7H2,1-4H3/t8-,9+/m1/s1
• InChIKey: RNMVWSAJMIKMDY-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
• Synonyms: CIS-4-hydroxy-piperidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester; 1-(tert-Butyl) 2-methyl (2S,4R)-4-hydroxy-tetrahydro-1,2(2H)-pyridinedicarboxylate; Methyl cis-4-hydroxypiperidine-2-carboxylate, N-BOC protected; cis-1-(tert-Butoxycarbonyl)-4-hydroxy-2-(methoxycarbonyl)piperidine; 1-tert-Butyl 2-methyl cis-4-hydroxypiperidine-1,2-dicarboxylate 95+%

Database IDs

• CAS Number: 181269-87-4
• MDL Number: MFCD02259709; MFCD08669704
• PubChem SID: 162056541
• PubChem CID: 11299919

CALCULATED PROPERTIES

• Acid pKa: 15.146098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24420783
• LogD (pH = 7.4): 0.24420783
• Log P: 0.24420783
• Molar Refractivity: 64.0118 cm^3
• Polarizability: 25.495325 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

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

Product Information

• Purity: >95%