methyl 3-(4-hydroxypiperidin-1-yl)propanoate

• ChemBase ID: 274144
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(CCC(=O)OC)CCC(CC1)O
• Canonical SMILES: COC(=O)CCN1CCC(CC1)O
• InChI: InChI=1S/C9H17NO3/c1-13-9(12)4-7-10-5-2-8(11)3-6-10/h8,11H,2-7H2,1H3
• InChIKey: BMOZRIPGPNWTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-hydroxypiperidin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-hydroxypiperidin-1-yl)propanoate
• Synonyms: methyl 3-(4-hydroxypiperidin-1-yl)propanoate

Database IDs

• MDL Number: MFCD11174791
• PubChem SID: 164330054
• PubChem CID: 28830243

CALCULATED PROPERTIES

• Acid pKa: 15.179289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.513649
• LogD (pH = 7.4): -1.7639742
• Log P: -0.63088083
• Molar Refractivity: 49.2655 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): -0.379

Product Information

• Purity: 95%