(2S)-1-[4-(morpholine-4-sulfonyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 280412
• Molecular Formular: C15H19N3O7S
• Molecular Mass: 385.39226
• Monoisotopic Mass: 385.09437096
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(N2[C@H](C(=O)O)CCC2)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H19N3O7S/c19-15(20)13-2-1-5-17(13)12-4-3-11(10-14(12)18(21)22)26(23,24)16-6-8-25-9-7-16/h3-4,10,13H,1-2,5-9H2,(H,19,20)/t13-/m0/s1
• InChIKey: VLXKCNCMNNMBSV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[4-(morpholine-4-sulfonyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[4-(morpholine-4-sulfonyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-[4-(morpholin-4-ylsulfonyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09863499
• PubChem SID: 180665943
• PubChem CID: 7062844

CALCULATED PROPERTIES

• Acid pKa: 2.6558392
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.8114004
• LogD (pH = 7.4): -2.551868
• Log P: 0.9518934
• Molar Refractivity: 92.208 cm^3
• Polarizability: 35.191708 Å^3
• Polar Surface Area: 132.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%