1-[(2-methylpropoxy)carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 117716
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: N1(C(=O)OCC(C)C)CC(C(=O)O)CCC1
• Canonical SMILES: CC(COC(=O)N1CCCC(C1)C(=O)O)C
• InChI: InChI=1S/C11H19NO4/c1-8(2)7-16-11(15)12-5-3-4-9(6-12)10(13)14/h8-9H,3-7H2,1-2H3,(H,13,14)
• InChIKey: OGBLPMCCEJATPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylpropoxy)carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-methylpropoxy)carbonyl]piperidine-3-carboxylic acid
• Synonyms: 1-(isobutoxycarbonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11128995
• PubChem SID: 162102520
• PubChem CID: 43176406

CALCULATED PROPERTIES

• Acid pKa: 4.4610844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4341662
• LogD (pH = 7.4): -1.330503
• Log P: 1.5096762
• Molar Refractivity: 57.855 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.321

Product Information

• Purity: 95+%