methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate

• ChemBase ID: 286287
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C1(C(=O)OC)(CN(Cc2ccccc2)CCC1)O
• Canonical SMILES: COC(=O)C1(O)CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H19NO3/c1-18-13(16)14(17)8-5-9-15(11-14)10-12-6-3-2-4-7-12/h2-4,6-7,17H,5,8-11H2,1H3
• InChIKey: UBXOGDCEHWDILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate
• Synonyms: methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate

Database IDs

• MDL Number: MFCD17453992
• PubChem SID: 180671818
• PubChem CID: 14025338

CALCULATED PROPERTIES

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.003186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2520728
• LogD (pH = 7.4): 0.51244175
• Log P: 1.5421296
• Molar Refractivity: 68.9977 cm^3
• Polarizability: 27.240023 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%