1,4-dimethyl 2-(morpholin-4-yl)butanedioate

• ChemBase ID: 121733
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: C(CC(=O)OC)(N1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)C(N1CCOCC1)CC(=O)OC
• InChI: InChI=1S/C10H17NO5/c1-14-9(12)7-8(10(13)15-2)11-3-5-16-6-4-11/h8H,3-7H2,1-2H3
• InChIKey: ARVIASYJDUUECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-(morpholin-4-yl)butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-(morpholin-4-yl)butanedioate
• Synonyms: dimethyl 2-morpholinosuccinate

Database IDs

• PubChem SID: 162216086
• PubChem CID: 4897155

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3837144
• LogD (pH = 7.4): -0.33230367
• Log P: -0.33160722
• Molar Refractivity: 55.2147 cm^3
• Polarizability: 22.283745 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true