4-[(benzyloxy)carbonyl]morpholine-3-carboxylic acid

• ChemBase ID: 800933
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: C1(COCCN1C(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1COCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO5/c15-12(16)11-9-18-7-6-14(11)13(17)19-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)
• InChIKey: SUWIPBQDWSTEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(benzyloxy)carbonyl]morpholine-3-carboxylic acid
• IUPAC Traditional name: 4-[(benzyloxy)carbonyl]morpholine-3-carboxylic acid
• Synonyms: Morpholine-3,4-dicarboxylic acid 4-benzyl ester

Database IDs

• CAS Number: 256446-67-0

CALCULATED PROPERTIES

• Acid pKa: 3.6162865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6473772
• LogD (pH = 7.4): -2.1050193
• Log P: 1.2322673
• Molar Refractivity: 65.3999 cm^3
• Polarizability: 25.683887 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%