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

• ChemBase ID: 813800
• Molecular Formular: C10H18ClNO3
• Molecular Mass: 235.70782
• Monoisotopic Mass: 235.09752112
• SMILES: C1[C@H](OCCN1C(=O)OC(C)(C)C)CCl
• Canonical SMILES: ClC[C@H]1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18ClNO3/c1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12/h8H,4-7H2,1-3H3/t8-/m1/s1
• InChIKey: LKTUWBGNUYXETD-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(chloromethyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(chloromethyl)morpholine-4-carboxylate
• Synonyms: (S)-tert-butyl 2-(chloromethyl)morpholine-4-carboxylate

Database IDs

• CAS Number: 650579-38-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.596071
• LogD (pH = 7.4): 1.596071
• Log P: 1.596071
• Molar Refractivity: 57.7765 cm^3
• Polarizability: 22.925707 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%