2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]acetic acid

• ChemBase ID: 33123
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1(nc2c(o1)ccc(c2)OC)N1CC(CC(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(o2)N1CCCC(C1)CC(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-20-11-4-5-13-12(8-11)16-15(21-13)17-6-2-3-10(9-17)7-14(18)19/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,19)
• InChIKey: ZUWMFFMEUOJCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]acetic acid
• IUPAC Traditional name: [1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]acetic acid
• Synonyms: [1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-acetic acid

Database IDs

• MDL Number: MFCD09701659
• PubChem SID: 160996430
• PubChem CID: 25219073

CALCULATED PROPERTIES

• Acid pKa: 4.482219
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2377229
• LogD (pH = 7.4): -0.5292937
• Log P: 2.294154
• Molar Refractivity: 75.9682 cm^3
• Polarizability: 30.166002 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false