methyl (3S,5S)-5-(prop-2-en-1-yl)morpholine-3-carboxylate

• ChemBase ID: 797026
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: [C@H]1(COC[C@@H](N1)CC=C)C(=O)OC
• Canonical SMILES: C=CC[C@H]1COC[C@H](N1)C(=O)OC
• InChI: InChI=1S/C9H15NO3/c1-3-4-7-5-13-6-8(10-7)9(11)12-2/h3,7-8,10H,1,4-6H2,2H3/t7-,8-/m0/s1
• InChIKey: LXQXQGIZXFLQJJ-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S,5S)-5-(prop-2-en-1-yl)morpholine-3-carboxylate
• IUPAC Traditional name: methyl (3S,5S)-5-(prop-2-en-1-yl)morpholine-3-carboxylate
• Synonyms: (3S,5S)-Methyl 5-allylMorpholine-3-carboxylate

Database IDs

• CAS Number: 635714-22-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41515544
• LogD (pH = 7.4): 0.5028913
• Log P: 0.5041328
• Molar Refractivity: 47.9548 cm^3
• Polarizability: 19.340645 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%