2-(3-chlorophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine hydrochloride

• ChemBase ID: 243632
• Molecular Formular: C15H20Cl2N2O
• Molecular Mass: 315.2381
• Monoisotopic Mass: 314.09526863
• SMILES: N1(C(=O)[C@H]2NCCC2)C(c2cc(Cl)ccc2)CCC1.Cl
• Canonical SMILES: Clc1cccc(c1)C1CCCN1C(=O)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C15H19ClN2O.ClH/c16-12-5-1-4-11(10-12)14-7-3-9-18(14)15(19)13-6-2-8-17-13;/h1,4-5,10,13-14,17H,2-3,6-9H2;1H/t13-,14?;/m0./s1
• InChIKey: QNSYFLJKAFTNKM-GPFYXIAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(3-chlorophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine hydrochloride
• Synonyms: 2-(3-chlorophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD22578720
• PubChem SID: 164299542
• PubChem CID: 71757302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8695493
• LogD (pH = 7.4): -0.02013243
• Log P: 2.3373504
• Molar Refractivity: 76.3085 cm^3
• Polarizability: 30.038263 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.464

Product Information

• Purity: 95%