tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate

• ChemBase ID: 64688
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: C(=O)(N1C[C@@H](NCC1)CO)OC(C)(C)C
• Canonical SMILES: OC[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m1/s1
• InChIKey: NSILYQWHARROMG-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate
• Synonyms: (R)-1-Boc-3-(Hydroxymethyl)piperazine

Database IDs

• CAS Number: 278788-66-2
• MDL Number: MFCD05863888
• PubChem SID: 162030427
• PubChem CID: 24820286

CALCULATED PROPERTIES

• Acid pKa: 15.078465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8545258
• LogD (pH = 7.4): -0.32372928
• Log P: -0.075948715
• Molar Refractivity: 56.4064 cm^3
• Polarizability: 22.50289 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%