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

• ChemBase ID: 243590
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: N1(C(=O)[C@H]2NCCC2)C(c2c(C)cccc2)CCC1.Cl
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C16H22N2O.ClH/c1-12-6-2-3-7-13(12)15-9-5-11-18(15)16(19)14-8-4-10-17-14;/h2-3,6-7,14-15,17H,4-5,8-11H2,1H3;1H/t14-,15?;/m0./s1
• InChIKey: IUCRUWDSJCXLAX-QDVCFFRGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578712
• PubChem SID: 164299500
• PubChem CID: 71757292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96017253
• LogD (pH = 7.4): -0.110755675
• Log P: 2.2467272
• Molar Refractivity: 76.5449 cm^3
• Polarizability: 29.947924 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%