(4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

• ChemBase ID: 291775
• Molecular Formular: C15H19N3O5S
• Molecular Mass: 353.39346
• Monoisotopic Mass: 353.10454172
• SMILES: CN(C)C(=O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: S[C@H]1C[C@H](N(C1)C(=O)OCc1ccc(cc1)[N+](=O)[O-])C(=O)N(C)C
• InChI: InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1
• InChIKey: VGLBNJWGUYQZHD-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
• IUPAC Traditional name: (4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
• Synonyms: (2S,4S)-4-Nitrobenzyl 2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate

Database IDs

• CAS Number: 96034-64-9
• PubChem SID: 180677306
• PubChem CID: 10871907

CALCULATED PROPERTIES

• Acid pKa: 9.915784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3588835
• LogD (pH = 7.4): 1.3576719
• Log P: 1.3588989
• Molar Refractivity: 89.2752 cm^3
• Polarizability: 34.30599 Å^3
• Polar Surface Area: 92.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%