3-[4-(ethoxycarbonyl)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 36261
• Molecular Formular: C15H23NO5
• Molecular Mass: 297.34682
• Monoisotopic Mass: 297.15762284
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCC(C(=O)OCC)CC1)(C)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C15H23NO5/c1-4-21-14(20)9-5-7-16(8-6-9)12(17)10-11(13(18)19)15(10,2)3/h9-11H,4-8H2,1-3H3,(H,18,19)
• InChIKey: IMZHAKOCRWDNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(ethoxycarbonyl)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-[4-(ethoxycarbonyl)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-{[4-(Ethoxycarbonyl)piperidin-1-yl]carbonyl}-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027550
• PubChem SID: 160999568
• PubChem CID: 25219936

CALCULATED PROPERTIES

• Acid pKa: 4.1505294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7831416
• LogD (pH = 7.4): -2.4840243
• Log P: 0.5824834
• Molar Refractivity: 74.8217 cm^3
• Polarizability: 29.484324 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false