methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

• ChemBase ID: 41827
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
• InChIKey: WTRWSSDZHQOPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
• Synonyms: Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate; Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate; methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate; Methyl 1-benzyl-5-oxo-pyrrolidine-3-carboxylate; 1-苄基-5-氧-3-吡咯烷羧酸甲酯

Database IDs

• CAS Number: 51535-00-3; 51523-00-3
• EC Number: 257-257-9
• MDL Number: MFCD00003196
• PubChem SID: 162046590; 24851068
• PubChem CID: 98909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8930859
• LogD (pH = 7.4): 0.8930859
• Log P: 0.8930859
• Molar Refractivity: 62.6222 cm^3
• Polarizability: 24.47196 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 66°C; 63-66 °C(lit.); 66 - 68 °C; 66-68°C
• Hydrophobicity(logP): 1.942

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C13H15NO3

DETAILS

Sigma Aldrich - 183679

Packaging
25 g in poly bottle
5 g in glass bottle