(2S)-1-[(benzyloxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 810581
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: N1(CC(=O)C[C@H]1C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: O=C1CN([C@@H](C1)C(=O)O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H13NO5/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,16,17)/t11-/m0/s1
• InChIKey: RPLLCMZOIFOBIF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(benzyloxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(benzyloxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid
• Synonyms: N-CARBOBENZOXY-4-OXO-L-PROLINE

Database IDs

• CAS Number: 64187-47-9

CALCULATED PROPERTIES

• Acid pKa: 3.5392141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7572259
• LogD (pH = 7.4): -2.1665812
• Log P: 1.1967182
• Molar Refractivity: 64.1014 cm^3
• Polarizability: 25.078228 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%