2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine hydrochloride

• ChemBase ID: 243730
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: N1(C(=O)[C@H]2NCCC2)C(Cc2ccccc2)CCC1.Cl
• Canonical SMILES: O=C(N1CCCC1Cc1ccccc1)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C16H22N2O.ClH/c19-16(15-9-4-10-17-15)18-11-5-8-14(18)12-13-6-2-1-3-7-13;/h1-3,6-7,14-15,17H,4-5,8-12H2;1H/t14?,15-;/m0./s1
• InChIKey: SLARCWVMBBDIGR-SCYKNNLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine hydrochloride
• Synonyms: 2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD22578739
• PubChem SID: 164299640
• PubChem CID: 71757330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1849704
• LogD (pH = 7.4): -0.33593547
• Log P: 2.021967
• Molar Refractivity: 76.2587 cm^3
• Polarizability: 30.029009 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%