(2S,4R)-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 297952
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: Cc1ccc(cc1)C[C@@H]1C[C@H](NC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)Cc1ccc(cc1)C.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-9-2-4-10(5-3-9)6-11-7-12(13(15)16)14-8-11;/h2-5,11-12,14H,6-8H2,1H3,(H,15,16);1H/t11-,12+;/m1./s1
• InChIKey: JYLBKRDGWPUQDE-LYCTWNKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-4-(4-Methylbenzyl)-L-proline hydrochloride; 反式-4-(4-甲基苄基)-L-脯氨酸盐酸盐

Database IDs

• MDL Number: MFCD16658813
• PubChem SID: 180683483
• PubChem CID: 2761997

CALCULATED PROPERTIES

• Acid pKa: 1.9689684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11196046
• LogD (pH = 7.4): -0.11188709
• Log P: -0.11186994
• Molar Refractivity: 62.2731 cm^3
• Polarizability: 24.37067 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%