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

• ChemBase ID: 55404
• Molecular Formular: C22H32N2O6
• Molecular Mass: 420.49928
• Monoisotopic Mass: 420.22603675
• SMILES: N1(CCCC1)C1CCN(CC1CCC(=O)OC)Cc1ccccc1.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COC(=O)CCC1CN(CCC1N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H30N2O2.C2H2O4/c1-24-20(23)10-9-18-16-21(15-17-7-3-2-4-8-17)14-11-19(18)22-12-5-6-13-22;3-1(4)2(5)6/h2-4,7-8,18-19H,5-6,9-16H2,1H3;(H,3,4)(H,5,6)
• InChIKey: OPFHBFKCDXLYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19442232
• PubChem SID: 162060167
• PubChem CID: 56604599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8568254
• LogD (pH = 7.4): -0.6784859
• Log P: 2.5413594
• Molar Refractivity: 97.6457 cm^3
• Polarizability: 38.477764 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