tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate

• ChemBase ID: 71438
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)(N1C[C@H](OCC1)CO)OC(C)(C)C
• Canonical SMILES: OC[C@H]1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: FJYBLMJHXRWDAQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate
• Synonyms: tert-Butyl (2S)-2-(hydroxymethyl)-morpholine-4-carboxylate; (S)-N-Boc-(2-Hydroxymethyl)morpholine

Database IDs

• CAS Number: 135065-76-8
• MDL Number: MFCD09260606
• PubChem SID: 162037028
• PubChem CID: 1512577

CALCULATED PROPERTIES

• Acid pKa: 14.635357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24147919
• LogD (pH = 7.4): 0.24147917
• Log P: 0.24147919
• Molar Refractivity: 54.7255 cm^3
• Polarizability: 21.70826 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 97%