(2S,4R)-4-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 297994
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: c1ccc(cc1)/C=C/C[C@@H]1C[C@H](NC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)C/C=C/c1ccccc1.Cl
• InChI: InChI=1S/C14H17NO2.ClH/c16-14(17)13-9-12(10-15-13)8-4-7-11-5-2-1-3-6-11;/h1-7,12-13,15H,8-10H2,(H,16,17);1H/b7-4+;/t12-,13+;/m1./s1
• InChIKey: VAIIQLYSNJXVRK-FOIDVHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-4-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-4-(3-Phenylallyl)-L-proline hydrochloride; trans-4-Cinnamyl-L-proline hydrochloride; 反式-4-(3-苯基烯丙基)-L-脯氨酸盐酸盐

Database IDs

• MDL Number: MFCD16658830
• PubChem SID: 180683525
• PubChem CID: 5706722

CALCULATED PROPERTIES

• Acid pKa: 1.9079324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.015453462
• LogD (pH = 7.4): -0.015394151
• Log P: -0.015376542
• Molar Refractivity: 67.5505 cm^3
• Polarizability: 26.201864 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%