methyl 4-phenylpiperidine-3-carboxylate

• ChemBase ID: 798801
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(CCNCC1C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C1CNCCC1c1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-16-13(15)12-9-14-8-7-11(12)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3
• InChIKey: VYUIWLMJPDHWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-phenylpiperidine-3-carboxylate
• IUPAC Traditional name: methyl 4-phenylpiperidine-3-carboxylate
• Synonyms: trans-methyl 4-phenylpiperidine-3-carboxylate; cis-methyl 4-phenylpiperidine-3-carboxylate

Database IDs

• CAS Number: 864907-95-9; 230309-18-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4376035
• LogD (pH = 7.4): 0.030151125
• Log P: 1.6028568
• Molar Refractivity: 62.334 cm^3
• Polarizability: 24.779924 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%