oxalic acid methyl 3-[1-benzyl-4-(dimethylamino)piperidin-3-yl]propanoate

• ChemBase ID: 55403
• Molecular Formular: C20H30N2O6
• Molecular Mass: 394.462
• Monoisotopic Mass: 394.21038669
• SMILES: C(=O)(CCC1CN(CCC1N(C)C)Cc1ccccc1)OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COC(=O)CCC1CN(CCC1N(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O2.C2H2O4/c1-19(2)17-11-12-20(13-15-7-5-4-6-8-15)14-16(17)9-10-18(21)22-3;3-1(4)2(5)6/h4-8,16-17H,9-14H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: IQBRODHFIQRMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid methyl 3-[1-benzyl-4-(dimethylamino)piperidin-3-yl]propanoate
• IUPAC Traditional name: oxalic acid methyl 3-[1-benzyl-4-(dimethylamino)piperidin-3-yl]propanoate
• Synonyms: Methyl 3-[1-benzyl-4-(dimethylamino)piperidin-3-yl]propanoate oxalate

Database IDs

• MDL Number: MFCD16039372
• PubChem SID: 162060166
• PubChem CID: 50998538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2243161
• LogD (pH = 7.4): -1.0295147
• Log P: 2.135562
• Molar Refractivity: 90.1047 cm^3
• Polarizability: 35.52285 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false