methyl 1-(2-hydroxyethyl)piperidine-4-carboxylate

• ChemBase ID: 276130
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(C1CCN(CC1)CCO)OC
• Canonical SMILES: OCCN1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C9H17NO3/c1-13-9(12)8-2-4-10(5-3-8)6-7-11/h8,11H,2-7H2,1H3
• InChIKey: LBMXGNXYBMWVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-hydroxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-hydroxyethyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(2-hydroxyethyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD12186536
• PubChem SID: 164332040
• PubChem CID: 43509539

CALCULATED PROPERTIES

• Acid pKa: 15.593247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8370848
• LogD (pH = 7.4): -1.0652846
• Log P: -0.28092784
• Molar Refractivity: 49.4314 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): -0.466

Product Information

• Purity: 95%