3-(2,6-dimethylmorpholine-4-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 36267
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: C1(C(C1C(=O)O)C(=O)N1CC(OC(C1)C)C)(C)C
• Canonical SMILES: CC1OC(C)CN(C1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C13H21NO4/c1-7-5-14(6-8(2)18-7)11(15)9-10(12(16)17)13(9,3)4/h7-10H,5-6H2,1-4H3,(H,16,17)
• InChIKey: MCCIXOYTXXAQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylmorpholine-4-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-(2,6-dimethylmorpholine-4-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-[(2,6-Dimethylmorpholin-4-yl)carbonyl]-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027556
• PubChem SID: 160999574
• PubChem CID: 25219942

CALCULATED PROPERTIES

• Acid pKa: 4.4482293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46594825
• LogD (pH = 7.4): -2.2290485
• Log P: 0.62132037
• Molar Refractivity: 64.8342 cm^3
• Polarizability: 25.698845 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false