1-benzyl 2-(4-nitrophenyl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 102887
• Molecular Formular: C19H18N2O6
• Molecular Mass: 370.35602
• Monoisotopic Mass: 370.11648631
• SMILES: [O-][N+](=O)c1ccc(OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H18N2O6/c22-18(27-16-10-8-15(9-11-16)21(24)25)17-7-4-12-20(17)19(23)26-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1
• InChIKey: GXUFIJVKXYWCAO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-(4-nitrophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-(4-nitrophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
• Synonyms: Z-Pro-ONp; N-CBZ-L-PROLINE-p-NITROPHENYL ESTER; Z-Pro-ONp; Z-Pro-ONp

Database IDs

• CAS Number: 3304-59-4
• EC Number: 221-981-3
• MDL Number: MFCD00020828
• PubChem SID: 162090306; 24892733
• PubChem CID: 10133728

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6004019
• LogD (pH = 7.4): 3.6004019
• Log P: 3.6004019
• Molar Refractivity: 94.7336 cm^3
• Polarizability: 36.655125 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UY0750000
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02104982

Crystalline