ethyl 1-benzyl-3-hydroxypyrrolidine-3-carboxylate

• ChemBase ID: 276935
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C1(C(=O)OCC)(CN(CC1)Cc1ccccc1)O
• Canonical SMILES: CCOC(=O)C1(O)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H19NO3/c1-2-18-13(16)14(17)8-9-15(11-14)10-12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3
• InChIKey: AWCXGWTZRFCSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-3-hydroxypyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-3-hydroxypyrrolidine-3-carboxylate
• Synonyms: ethyl 1-benzyl-3-hydroxypyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD17317132
• PubChem SID: 164332845
• PubChem CID: 54594432

CALCULATED PROPERTIES

• Acid pKa: 11.963367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3290595
• LogD (pH = 7.4): 0.44285104
• Log P: 1.3815749
• Molar Refractivity: 69.1017 cm^3
• Polarizability: 27.240023 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.02

Product Information

• Purity: 95%