methyl 3-(3,5-dimethylmorpholin-4-yl)-2-methylpropanoate

• ChemBase ID: 110052
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: COC(=O)C(C)CN1C(C)COCC1C
• Canonical SMILES: COC(=O)C(CN1C(C)COCC1C)C
• InChI: InChI=1S/C11H21NO3/c1-8(11(13)14-4)5-12-9(2)6-15-7-10(12)3/h8-10H,5-7H2,1-4H3
• InChIKey: YTVOQVOWBJPEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,5-dimethylmorpholin-4-yl)-2-methylpropanoate
• IUPAC Traditional name: methyl 3-(3,5-dimethylmorpholin-4-yl)-2-methylpropanoate
• Synonyms: METHYL β-N-(2,6-DIMETHYLMORPHOLINO)ISOBUTYRATE

Database IDs

• CAS Number: 23573-99-1
• EC Number: 245-748-0
• PubChem SID: 162096353
• PubChem CID: 90955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9996071
• LogD (pH = 7.4): 0.7134939
• Log P: 1.2086954
• Molar Refractivity: 58.0278 cm^3
• Polarizability: 23.25672 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213536

MP Biomedicals Rare Chemical collection