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

• ChemBase ID: 52635
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: C(=O)([C@@H]1N(CC(=O)C1)C(=O)OCc1ccccc1)O
• 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-/m1/s1
• InChIKey: RPLLCMZOIFOBIF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(benzyloxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-[(benzyloxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid
• Synonyms: N-Cbz-4-oxo-D-proline

Database IDs

• CAS Number: 147226-04-8
• MDL Number: MFCD09835491
• PubChem SID: 162057398
• PubChem CID: 34176386

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%