benzenesulfonic acid benzyl (2S,3aR,6aR)-octahydrocyclopenta[b]pyrrole-2-carboxylate

• ChemBase ID: 160912
• Molecular Formular: C21H25NO5S
• Molecular Mass: 403.4919
• Monoisotopic Mass: 403.14534391
• SMILES: [C@H]12[C@H](N[C@@H](C1)C(=O)OCc1ccccc1)CCC2.c1ccccc1S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccccc1.O=C([C@H]1N[C@H]2[C@@H](C1)CCC2)OCc1ccccc1
• InChI: InChI=1S/C15H19NO2.C6H6O3S/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14;7-10(8,9)6-4-2-1-3-5-6/h1-3,5-6,12-14,16H,4,7-10H2;1-5H,(H,7,8,9)/t12-,13-,14+;/m1./s1
• InChIKey: AEHOWQQIJJGNIU-NNNATCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenesulfonic acid benzyl (2S,3aR,6aR)-octahydrocyclopenta[b]pyrrole-2-carboxylate
• IUPAC Traditional name: benzenesulfonic acid benzyl (2S,3aR,6aR)-octahydrocyclopenta[b]pyrrole-2-carboxylate
• Synonyms: (1R,3S,5R)-2-Azabicyclo[3.3.0]octane-3-carboxylic Acid, Benzyl Ester p-Toluenesulphonic Acid Salt

Database IDs

• PubChem SID: 162255047
• PubChem CID: 71313538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42456844
• LogD (pH = 7.4): 2.1198795
• Log P: 2.6135702
• Molar Refractivity: 69.0582 cm^3
• Polarizability: 27.73149 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Thick Yellow Oil