oxalic acid ethyl 3-[(4-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 76293
• Molecular Formular: C18H25NO6
• Molecular Mass: 351.3942
• Monoisotopic Mass: 351.16818753
• SMILES: N1CCCC(C1)(C(=O)OCC)Cc1ccc(cc1)C.O=C(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCOC(=O)C1(CCCNC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H23NO2.C2H2O4/c1-3-19-15(18)16(9-4-10-17-12-16)11-14-7-5-13(2)6-8-14;3-1(4)2(5)6/h5-8,17H,3-4,9-12H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: HUDPIFCEMQKZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid ethyl 3-[(4-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: oxalic acid ethyl 3-[(4-methylphenyl)methyl]piperidine-3-carboxylate
• Synonyms: 3-(4-methylbenzyl)piperidine-3-ethylcarboxylate oxalate

Database IDs

• MDL Number: MFCD04117731
• PubChem SID: 162041199
• PubChem CID: 17998832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08202007
• LogD (pH = 7.4): 1.4227928
• Log P: 3.18665
• Molar Refractivity: 76.6772 cm^3
• Polarizability: 30.23299 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true