methyl 1-benzylpyrrolidine-3-carboxylate

• ChemBase ID: 63696
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1C(C(=O)OC)CN(Cc2ccccc2)C1
• Canonical SMILES: COC(=O)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
• InChIKey: GDWFCUOFVSNTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-benzylpyrrolidine-3-carboxylate
• Synonyms: Methyl 1-benzylpyrrolidine-3-carboxylate; N-Benzylpyrrolidine-3-carboxylic acid methyl ester; Methyl N-benzylpyrrolidine-3-carboxylate; Methyl 1-benzyllpyrrolidine-3-carboxylate; N-苄基吡咯烷-3-羧酸甲酯

Database IDs

• CAS Number: 17012-21-4
• MDL Number: MFCD04038678
• PubChem SID: 162029435
• PubChem CID: 4610751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3161491
• LogD (pH = 7.4): 0.31091827
• Log P: 1.8449861
• Molar Refractivity: 62.9967 cm^3
• Polarizability: 24.778337 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98°C/0.2mm
• Refractive Index: 1.5211

Safety Information

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

Product Information

• Purity: >95%; 97%