1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 267623
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(C(=O)O)CCC1)C1CN(CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCCN1C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c19-16(20)15-7-4-9-18(15)14-8-10-17(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,19,20)
• InChIKey: IDAQYNSGHCHAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16547599
• PubChem SID: 164323533
• PubChem CID: 47003062

CALCULATED PROPERTIES

• Acid pKa: 1.5843605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1502682
• LogD (pH = 7.4): -0.7618959
• Log P: -0.756998
• Molar Refractivity: 78.5573 cm^3
• Polarizability: 30.846233 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.557

Product Information

• Purity: 95%