(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid

• ChemBase ID: 280858
• Molecular Formular: C6H10N2O4
• Molecular Mass: 174.1546
• Monoisotopic Mass: 174.06405681
• SMILES: [C@]1(C[C@@H](NC1)C(=O)O)(C(=O)O)N
• Canonical SMILES: OC(=O)[C@@H]1NC[C@@](C1)(N)C(=O)O
• InChI: InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1
• InChIKey: XZFMJVJDSYRWDQ-AWFVSMACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid
• IUPAC Traditional name: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid
• Synonyms: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid

Database IDs

• CAS Number: 169209-63-6
• MDL Number: MFCD00672677
• PubChem SID: 180666389
• PubChem CID: 5310984

CALCULATED PROPERTIES

• Acid pKa: 0.99308723
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.374685
• LogD (pH = 7.4): -6.9465933
• Log P: -6.3589444
• Molar Refractivity: 37.1641 cm^3
• Polarizability: 15.324482 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.818

Product Information

• Purity: 95%