(2S,4R)-4-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 298002
• Molecular Formular: C12H15ClN2O4
• Molecular Mass: 286.7115
• Monoisotopic Mass: 286.07203465
• SMILES: c1cc(cc(c1)[N+](=O)[O-])C[C@@H]1C[C@H](NC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)Cc1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C12H14N2O4.ClH/c15-12(16)11-6-9(7-13-11)4-8-2-1-3-10(5-8)14(17)18;/h1-3,5,9,11,13H,4,6-7H2,(H,15,16);1H/t9-,11+;/m1./s1
• InChIKey: FELHSEWNKUDPBR-XQKZEKTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-4-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-4-(3-Nitrobenzyl)-L-proline hydrochloride; 反式-4-(3-硝基苄基)-L-脯氨酸盐酸盐

Database IDs

• MDL Number: MFCD16658834
• PubChem SID: 180683533
• PubChem CID: 2762003

CALCULATED PROPERTIES

• Acid pKa: 1.1399167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6853154
• LogD (pH = 7.4): -0.6853365
• Log P: -0.68530566
• Molar Refractivity: 63.5524 cm^3
• Polarizability: 24.534334 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%