(2S,4R)-4-aminopyrrolidine-2-carboxylic acid dihydrochloride

• ChemBase ID: 87315
• Molecular Formular: C5H12Cl2N2O2
• Molecular Mass: 203.06698
• Monoisotopic Mass: 202.02758299
• SMILES: N1C[C@@H](C[C@H]1C(=O)O)N.Cl.Cl
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C5H10N2O2.2ClH/c6-3-1-4(5(8)9)7-2-3;;/h3-4,7H,1-2,6H2,(H,8,9);2*1H/t3-,4+;;/m1../s1
• InChIKey: YQEVKNLEXCXBHR-KTMCEXHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-aminopyrrolidine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: (2S,4R)-4-aminopyrrolidine-2-carboxylic acid dihydrochloride
• Synonyms: trans-4-Amino-L-proline dihydrochloride; (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid dihydrochloride

Database IDs

• CAS Number: 16257-89-9
• MDL Number: MFCD09954286
• PubChem SID: 162074423
• PubChem CID: 44119211

CALCULATED PROPERTIES

• Acid pKa: 1.9139624
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.6608477
• LogD (pH = 7.4): -4.096585
• Log P: -3.8235297
• Molar Refractivity: 31.0397 cm^3
• Polarizability: 12.82288 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant