methyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate

• ChemBase ID: 270449
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(CC(=O)OC)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CC(=O)OC
• InChI: InChI=1S/C9H17NO3/c1-13-9(12)6-10-4-2-8(7-11)3-5-10/h8,11H,2-7H2,1H3
• InChIKey: NLDTXMBWLXUUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate
• IUPAC Traditional name: methyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate
• Synonyms: methyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate

Database IDs

• MDL Number: MFCD11101624
• PubChem SID: 164326359
• PubChem CID: 43133216

CALCULATED PROPERTIES

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6561288
• LogD (pH = 7.4): -0.49071914
• Log P: -0.40729284
• Molar Refractivity: 49.3841 cm^3
• Polarizability: 19.517313 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.04

Product Information

• Purity: 95%