4-(2-methoxyacetyl)morpholine-3-carboxylic acid

• ChemBase ID: 62135
• Molecular Formular: C8H13NO5
• Molecular Mass: 203.19252
• Monoisotopic Mass: 203.07937252
• SMILES: N1(C(C(=O)O)COCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOCC1C(=O)O
• InChI: InChI=1S/C8H13NO5/c1-13-5-7(10)9-2-3-14-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: GFWUGSLJIQKWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyacetyl)morpholine-3-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyacetyl)morpholine-3-carboxylic acid
• Synonyms: 4-(2-Methoxy-acetyl)-morpholine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18381647
• PubChem SID: 162027874
• PubChem CID: 65547736

CALCULATED PROPERTIES

• Acid pKa: 3.6087053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.172578
• LogD (pH = 7.4): -4.6256003
• Log P: -1.2856185
• Molar Refractivity: 45.6171 cm^3
• Polarizability: 18.063076 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false