1-[(2-methylpropoxy)carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 117714
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C11H19NO4/c1-8(2)7-16-11(15)12-5-3-9(4-6-12)10(13)14/h8-9H,3-7H2,1-2H3,(H,13,14)
• InChIKey: VRAMYYGDTFWZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylpropoxy)carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-methylpropoxy)carbonyl]piperidine-4-carboxylic acid
• Synonyms: 1-(isobutoxycarbonyl)piperidine-4-carboxylic acid; 1-[(2-methylpropoxy)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11128990
• PubChem SID: 162089774
• PubChem CID: 23297951

CALCULATED PROPERTIES

• Acid pKa: 4.039904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.117441095
• LogD (pH = 7.4): -1.7819675
• Log P: 1.3537687
• Molar Refractivity: 58.009 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

• Melting Point: 69 - 71°C
• Partition Coefficient: 1.321
• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%; 95+%