2-{1-[(2-methylpropyl)carbamoyl]piperidin-3-yl}acetic acid

• ChemBase ID: 278727
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N1CC(CC(=O)O)CCC1)NCC(C)C
• Canonical SMILES: CC(CNC(=O)N1CCCC(C1)CC(=O)O)C
• InChI: InChI=1S/C12H22N2O3/c1-9(2)7-13-12(17)14-5-3-4-10(8-14)6-11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
• InChIKey: UZOMUKSOSWQWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methylpropyl)carbamoyl]piperidin-3-yl}acetic acid
• IUPAC Traditional name: {1-[(2-methylpropyl)carbamoyl]piperidin-3-yl}acetic acid
• Synonyms: 2-{1-[(2-methylpropyl)carbamoyl]piperidin-3-yl}acetic acid

Database IDs

• MDL Number: MFCD18006954
• PubChem SID: 164334637
• PubChem CID: 53625439

CALCULATED PROPERTIES

• Acid pKa: 4.327925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30730072
• LogD (pH = 7.4): -2.0513322
• Log P: 0.89116335
• Molar Refractivity: 64.4569 cm^3
• Polarizability: 25.005548 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%