1-benzyl 2-(4-nitrophenyl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 287556
• Molecular Formular: C19H16N2O7
• Molecular Mass: 384.33954
• Monoisotopic Mass: 384.09575086
• SMILES: O=C(N1[C@H](C(=O)Oc2ccc([N+](=O)[O-])cc2)CCC1=O)OCc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H16N2O7/c22-17-11-10-16(18(23)28-15-8-6-14(7-9-15)21(25)26)20(17)19(24)27-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2/t16-/m0/s1
• InChIKey: ZRQOXQJWPSHSDJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-(4-nitrophenyl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-(4-nitrophenyl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: Z-Pyr-ONp

Database IDs

• CAS Number: 40356-52-3
• MDL Number: MFCD00077037
• PubChem SID: 180673087
• PubChem CID: 7408213

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1865396
• LogD (pH = 7.4): 3.1865396
• Log P: 3.1865396
• Molar Refractivity: 94.7571 cm^3
• Polarizability: 36.78358 Å^3
• Polar Surface Area: 116.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%