ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate hydrochloride

• ChemBase ID: 191912
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: [C@H]1(C(=O)OCC)[C@@H](c2ccccc2)CNCC1.Cl
• Canonical SMILES: CCOC(=O)[C@@H]1CCNC[C@@H]1c1ccccc1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-2-17-14(16)12-8-9-15-10-13(12)11-6-4-3-5-7-11;/h3-7,12-13,15H,2,8-10H2,1H3;1H/t12-,13-;/m1./s1
• InChIKey: BLNBLWBHPDETJV-OJERSXHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl (3S,4R)-3-phenylpiperidine-4-carboxylate hydrochloride

Database IDs

• PubChem SID: 164247822
• PubChem CID: 6602946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2638117
• LogD (pH = 7.4): -0.047590964
• Log P: 1.881711
• Molar Refractivity: 67.1596 cm^3
• Polarizability: 26.623093 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds