methyl 1-(1-benzylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylate

• ChemBase ID: 40632
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1(C(=O)CC(C1)C(=O)OC)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O3/c1-23-18(22)15-11-17(21)20(13-15)16-7-9-19(10-8-16)12-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3
• InChIKey: VQCDWKWEVDUUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(1-benzylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-(1-benzylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylate
• Synonyms: Methyl 1-(1-benzyl-4-piperidinyl)-5-oxo-3-pyrrolidinecarboxylate; Methyl 1-(1-benzylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylate

Database IDs

• CAS Number: 100450-43-9
• MDL Number: MFCD08689668
• PubChem SID: 162045395
• PubChem CID: 18526052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0060782
• LogD (pH = 7.4): -0.26685843
• Log P: 0.919892
• Molar Refractivity: 88.0733 cm^3
• Polarizability: 34.468735 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%