(3R)-1-{2-[(4R)-4-carboxy-2-oxopyrrolidin-1-yl]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 119224
• Molecular Formular: C12H16N2O6
• Molecular Mass: 284.26524
• Monoisotopic Mass: 284.10083624
• SMILES: N1(C(=O)C[C@H](C1)C(=O)O)CCN1C(=O)C[C@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CN(C(=O)C1)CCN1C[C@@H](CC1=O)C(=O)O
• InChI: InChI=1S/C12H16N2O6/c15-9-3-7(11(17)18)5-13(9)1-2-14-6-8(12(19)20)4-10(14)16/h7-8H,1-6H2,(H,17,18)(H,19,20)/t7-,8-/m1/s1
• InChIKey: OGLQPNPPUWVJFV-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-{2-[(4R)-4-carboxy-2-oxopyrrolidin-1-yl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R)-1-{2-[(4R)-4-carboxy-2-oxopyrrolidin-1-yl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: (3R,3'R)-1,1'-(ethane-1,2-diyl)bis(5-oxopyrrolidine-3-carboxylic acid)

Database IDs

• PubChem SID: 162107857
• PubChem CID: 7061005

CALCULATED PROPERTIES

• Acid pKa: 3.8245535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9047937
• LogD (pH = 7.4): -8.291457
• Log P: -2.1260874
• Molar Refractivity: 64.512 cm^3
• Polarizability: 25.11997 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_NC-0523

Diastereomers