2-(3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-2-oxopropyl)-4,5-dimethoxybenzoic acid

• ChemBase ID: 163461
• Molecular Formular: C22H31NO7
• Molecular Mass: 421.48404
• Monoisotopic Mass: 421.21005234
• SMILES: N1(CCC(CC1)CC(=O)Cc1cc(c(cc1C(=O)O)OC)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)CC(=O)CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H31NO7/c1-22(2,3)30-21(27)23-8-6-14(7-9-23)10-16(24)11-15-12-18(28-4)19(29-5)13-17(15)20(25)26/h12-14H,6-11H2,1-5H3,(H,25,26)
• InChIKey: YNQSCUCAHBYLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-2-oxopropyl)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]-2-oxopropyl}-4,5-dimethoxybenzoic acid
• Synonyms: 4,5-Dimethoxy-2-[2-oxo-3-[1-(tert-butyloxycarbonyl)-4-piperidinyl]propyl]benzoic Acid; 2-(3-(1-tert-Butyloxycarbonylpiperidin-4-yl)-2-oxopropyl)-4,5-dimethoxybenzoic Acid

Database IDs

• PubChem SID: 162257596
• PubChem CID: 71314439

CALCULATED PROPERTIES

• Acid pKa: 3.9300044
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2814438
• LogD (pH = 7.4): -0.33959913
• Log P: 2.8582325
• Molar Refractivity: 111.1011 cm^3
• Polarizability: 42.947624 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid