tert-butyl (3S)-3-formylmorpholine-4-carboxylate

• ChemBase ID: 799389
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: [C@H]1(COCCN1C(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=C[C@@H]1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-4-5-14-7-8(11)6-12/h6,8H,4-5,7H2,1-3H3/t8-/m1/s1
• InChIKey: MOLHQYMJBRBXAN-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-formylmorpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-formylmorpholine-4-carboxylate
• Synonyms: (S)-tert-butyl 3-formylmorpholine-4-carboxylate

Database IDs

• CAS Number: 218594-01-5

CALCULATED PROPERTIES

• Acid pKa: 14.768172
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40313748
• LogD (pH = 7.4): 0.40313748
• Log P: 0.40313748
• Molar Refractivity: 53.6675 cm^3
• Polarizability: 21.170666 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%