4-methylbenzene-1-sulfonic acid benzyl (2R,3aS,7aS)-octahydro-1H-indole-2-carboxylate

• ChemBase ID: 175774
• Molecular Formular: C23H29NO5S
• Molecular Mass: 431.54506
• Monoisotopic Mass: 431.17664403
• SMILES: C1CC[C@H]2[C@@H](C1)C[C@@H](N2)C(=O)OCc1ccccc1.c1cc(ccc1C)S(=O)(=O)O
• Canonical SMILES: O=C([C@H]1C[C@H]2[C@@H](N1)CCCC2)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)/t13-,14-,15+;/m0./s1
• InChIKey: PTLASYHTXGUCJU-UEHWSTJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl (2R,3aS,7aS)-octahydro-1H-indole-2-carboxylate
• IUPAC Traditional name: toluenesulfonic acid benzyl (2R,3aS,7aS)-octahydro-1H-indole-2-carboxylate
• Synonyms: [2S-(2α,3aβ,7aβ)]-Octahydro-1H-indole-2-carboxylic Acid Phenylmethyl Ester Tosylate Salt; L-(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic Acid Benzyl Ester Tosylate Salt

Database IDs

• CAS Number: 904062-52-9
• PubChem SID: 164231684
• PubChem CID: 71751278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.797446
• LogD (pH = 7.4): 2.5087981
• Log P: 3.0581388
• Molar Refractivity: 73.6592 cm^3
• Polarizability: 29.574831 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Solid

DETAILS

Toronto Research Chemicals - O236910

An intermediate in the synthesis of Perindopril.