tert-butyl (3R)-3-(aminomethyl)morpholine-4-carboxylate

• ChemBase ID: 799386
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: [C@H]1(COCCN1C(=O)OC(C)(C)C)CN
• Canonical SMILES: NC[C@@H]1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(13)12-4-5-14-7-8(12)6-11/h8H,4-7,11H2,1-3H3/t8-/m1/s1
• InChIKey: IRSSIQNSBCQILH-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
• Synonyms: (R)-3-Aminomethyl-morpholine-4-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1187929-33-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7953386
• LogD (pH = 7.4): -1.5581796
• Log P: 0.13459739
• Molar Refractivity: 56.383 cm^3
• Polarizability: 22.572815 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%