(3R,4R)-1-benzyl-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 51324
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccccc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CN(C[C@@H]1c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C17H18N2O2/c20-17(21)15-12-19(10-13-6-2-1-3-7-13)11-14(15)16-8-4-5-9-18-16/h1-9,14-15H,10-12H2,(H,20,21)/t14-,15-/m0/s1
• InChIKey: ROBXPKYRUKXCDH-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-benzyl-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4R)-1-benzyl-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: trans-1-Benzyl-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid; trans-1-Benzyl-3-carboxy-4-(pyridin-2-yl)pyrrolidine; trans-1-Benzyl-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid 95+%

Database IDs

• MDL Number: MFCD16140334
• PubChem SID: 162056087
• PubChem CID: 49757538

CALCULATED PROPERTIES

• Acid pKa: 3.3992603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54525745
• LogD (pH = 7.4): -0.54463184
• Log P: -0.54331833
• Molar Refractivity: 80.1624 cm^3
• Polarizability: 31.376694 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 88 °C; 85-88°C

Safety Information

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

Product Information

• Purity: >95%