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

• ChemBase ID: 297997
• Molecular Formular: C12H15ClN2O4
• Molecular Mass: 286.7115
• Monoisotopic Mass: 286.07203465
• SMILES: c1cc(ccc1C[C@@H]1C[C@H](NC1)C(=O)O)[N+](=O)[O-].Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)Cc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C12H14N2O4.ClH/c15-12(16)11-6-9(7-13-11)5-8-1-3-10(4-2-8)14(17)18;/h1-4,9,11,13H,5-7H2,(H,15,16);1H/t9-,11+;/m1./s1
• InChIKey: SEUNGOAUHHBBSI-XQKZEKTMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16658831
• PubChem SID: 180683528
• PubChem CID: 2762006

CALCULATED PROPERTIES

• Acid pKa: 1.2036598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.68531764
• LogD (pH = 7.4): -0.6853364
• Log P: -0.6853062
• Molar Refractivity: 63.5524 cm^3
• Polarizability: 24.534222 Å^3
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%